ZINC 12

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.26	21.16	-74.11	1	6	0	62	625.879	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	8.26	23.4	-130.11	2	6	1	63	626.887	10	↓ MOL2 SDF SMILES Flexibase

59715280

Analogs

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Popular Name: 5-(2-benzyloxyphenyl)-6-cyclohexyl-4-methyl-thieno[3,2-b]pyrrole-2-carboxylic 5-(2-benzyloxyphenyl)-6-cyclohex…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.89	16.67	-58.17	0	4	-1	54	444.576	6	↓ MOL2 SDF SMILES Flexibase

59715292

Analogs

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Popular Name: 5-(4-benzyloxyphenyl)-4-[2-(tert-butylamino)-2-oxo-ethyl]-6-cyclohexyl-thieno[3,2-b]pyrrole-2-carbox 5-(4-benzyloxyphenyl)-4-[2-(tert…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.23	16.98	-62.7	1	6	-1	83	543.709	9	↓ MOL2 SDF SMILES Flexibase

59715301

Analogs

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Popular Name: 6-cyclohexyl-4-methyl-5-[4-[[5-[methyl(2-methylpropanoyl)amino]-2-morpholino-phenyl]methoxy]phenyl]t 6-cyclohexyl-4-methyl-5-[4-[[5-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.36	18.96	-61.49	0	8	-1	87	628.815	9	↓ MOL2 SDF SMILES Flexibase

59715323

Analogs

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Popular Name: 4-[(1S)-1-carbamoyl-2,2-dimethyl-propyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carb 4-[(1S)-1-carbamoyl-2,2-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.76	11.05	-61.76	2	6	-1	97	467.611	7	↓ MOL2 SDF SMILES Flexibase

59715325

Analogs

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Popular Name: 4-[(1R)-1-carbamoyl-2,2-dimethyl-propyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carb 4-[(1R)-1-carbamoyl-2,2-dimethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.76	11.17	-61.44	2	6	-1	97	467.611	7	↓ MOL2 SDF SMILES Flexibase

59715338

Analogs

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Popular Name: 5-(2-benzyloxyphenyl)-6-cyclohexyl-4-[2-(dimethylamino)-2-oxo-ethyl]thieno[3,2-b]pyrrole-2-carboxyli 5-(2-benzyloxyphenyl)-6-cyclohex…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.80	17.32	-65.89	0	6	-1	75	515.655	8	↓ MOL2 SDF SMILES Flexibase

59715343

Analogs

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Popular Name: 6-cyclohexyl-5-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]thieno[3,2-b]pyrrole-2-ca 6-cyclohexyl-5-(4-methoxyphenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	14.64	-92.53	1	7	0	79	495.645	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	12.29	-61.86	0	7	-1	78	494.637	6	↓ MOL2 SDF SMILES Flexibase

59715346

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	12.13	-9.53	1	4	0	51	377.465	7	↓ MOL2 SDF SMILES Flexibase

59715355

Analogs

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Popular Name: 5-(4-benzyloxyphenyl)-6-cyclohexyl-4-[2-oxo-2-[4-(1-piperidyl)-1-piperidyl]ethyl]thieno[3,2-b]pyrrol 5-(4-benzyloxyphenyl)-6-cyclohex…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.62	21.66	-84.62	1	7	0	79	639.862	9	↓ MOL2 SDF SMILES Flexibase

59715368

Analogs

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Popular Name: 5-(4-benzyloxyphenyl)-6-cyclohexyl-4-[2-[methyl-[2-oxo-2-(1-piperidyl)ethyl]amino]-2-oxo-ethyl]thien 5-(4-benzyloxyphenyl)-6-cyclohex…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.55	19.59	-64.35	0	8	-1	95	626.799	10	↓ MOL2 SDF SMILES Flexibase

59715370

Analogs

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Popular Name: 6-cyclohexyl-4-methyl-5-[4-[[5-(2-methylpropanoylamino)-2-morpholino-phenyl]methoxy]phenyl]thieno[3, 6-cyclohexyl-4-methyl-5-[4-[[5-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.12	17.5	-60.31	1	8	-1	96	614.788	9	↓ MOL2 SDF SMILES Flexibase

13678202

Analogs

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Popular Name: (4-methylpiperazin-1-yl)-(4H-thieno[2,3-d]pyrrol-5-yl)methanone (4-methylpiperazin-1-yl)-(4H-thi…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	90	0.58	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	90	0.58	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	90	0.58	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	3.45	-10.61	1	4	0	39	249.339	1	↓ MOL2 SDF SMILES Flexibase

13678204

Analogs

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Popular Name: (2-chloro-3-methyl-4H-thieno[5,4-d]pyrrol-5-yl)-(4-methylpiperazin-1-yl)methanone (2-chloro-3-methyl-4H-thieno[5,4…

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	3	0.63	Binding ≤ 1μM
HRH4_HUMAN	Q9H3N8	Histamine H4 Receptor, Human	3	0.63	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	4.75	-9.07	1	4	0	39	297.811	1	↓ MOL2 SDF SMILES Flexibase

15935098

Analogs

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Popular Name: 1-(3-methoxyphenyl)-3-(4H-thieno[2,3-d]pyrrole-5-carbonylamino)urea 1-(3-methoxyphenyl)-3-(4H-thieno…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	3.15	-14.55	4	7	0	95	330.369	4	↓ MOL2 SDF SMILES Flexibase

15935231

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.88	6.22	-19.76	4	8	0	112	386.433	7	↓ MOL2 SDF SMILES Flexibase

15935591

Analogs

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Popular Name: 1-(4-ethoxyphenyl)-3-(4H-thieno[2,3-d]pyrrole-5-carbonylamino)urea 1-(4-ethoxyphenyl)-3-(4H-thieno[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	4.07	-15.37	4	7	0	95	344.396	5	↓ MOL2 SDF SMILES Flexibase

15936440

Analogs

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Popular Name: 1-(3,4-dimethoxyphenyl)-3-(4H-thieno[2,3-d]pyrrole-5-carbonylamino)urea 1-(3,4-dimethoxyphenyl)-3-(4H-th…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	3.05	-17.42	4	8	0	104	360.395	5	↓ MOL2 SDF SMILES Flexibase

40769399

Analogs

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Popular Name: N-[2-(2-hydroxyethylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(2-hydroxyethylamino)-2-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	-0.62	-12.27	3	6	0	83	281.337	5	↓ MOL2 SDF SMILES Flexibase

40769401

Analogs

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Popular Name: N-[2-(3-hydroxypropylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(3-hydroxypropylamino)-2-ox…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.67	0.12	-12.08	3	6	0	83	295.364	6	↓ MOL2 SDF SMILES Flexibase

40769403

Analogs

40769405

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Popular Name: N-[2-[[(2S)-2-hydroxypropyl]amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[[(2S)-2-hydroxypropyl]amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	0.15	-11.93	3	6	0	83	295.364	5	↓ MOL2 SDF SMILES Flexibase

40769405

Analogs

40769403

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Popular Name: N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[[(2R)-2-hydroxypropyl]amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	0.22	-11.81	3	6	0	83	295.364	5	↓ MOL2 SDF SMILES Flexibase

40769407

Analogs

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Popular Name: N-[2-(2-methoxyethylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(2-methoxyethylamino)-2-oxo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	1.78	-11.08	2	6	0	72	295.364	6	↓ MOL2 SDF SMILES Flexibase

40769409

Analogs

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Popular Name: N-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[benzyl(2-hydroxyethyl)amin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	5.49	-12.37	2	6	0	75	371.462	7	↓ MOL2 SDF SMILES Flexibase

40769411

Analogs

40769429
40809026

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Popular Name: N-[2-(2-dimethylaminoethylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(2-dimethylaminoethylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.06	4	-46.3	3	6	1	68	309.415	6	↓ MOL2 SDF SMILES Flexibase

40769413

Analogs

40762565

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Popular Name: 4-methyl-N-[2-(2-morpholinoethylamino)-2-oxo-ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-(2-morpholinoethyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	1.18	-12.37	2	7	0	76	350.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	3.44	-48.62	3	7	1	77	351.452	6	↓ MOL2 SDF SMILES Flexibase

40769415

Analogs

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Popular Name: N-[2-[3-(dimethylamino)propylamino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[3-(dimethylamino)propylami…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	4.78	-46.21	3	6	1	68	323.442	7	↓ MOL2 SDF SMILES Flexibase

40769417

Analogs

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Popular Name: 4-methyl-N-[2-(3-morpholinopropylamino)-2-oxo-ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-(3-morpholinopropy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.17	1.96	-12.36	2	7	0	76	364.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4.23	-48.85	3	7	1	77	365.479	7	↓ MOL2 SDF SMILES Flexibase

40769419

Analogs

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Popular Name: N-[2-(3-imidazol-1-ylpropylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(3-imidazol-1-ylpropylamino…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	6.57	-43.54	3	7	1	82	346.436	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	6.06	-16.3	2	7	0	81	345.428	7	↓ MOL2 SDF SMILES Flexibase

40769421

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	2.81	-11.39	2	7	0	89	309.347	6	↓ MOL2 SDF SMILES Flexibase

40769423

Analogs

40769425

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.18	-10.53	2	7	0	89	351.428	7	↓ MOL2 SDF SMILES Flexibase

40769425

Analogs

40769423

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	5.23	-10.19	2	7	0	89	351.428	7	↓ MOL2 SDF SMILES Flexibase

40769427

Analogs

40762565

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Popular Name: 4-methyl-N-[2-[(2-morpholino-2-oxo-ethyl)amino]-2-oxo-ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-[(2-morpholino-2-o…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.22	1.88	-13.42	2	8	0	93	364.427	5	↓ MOL2 SDF SMILES Flexibase

40769429

Analogs

40809026
40769411

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Popular Name: N-[2-[[2-(dimethylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[[2-(dimethylamino)-2-oxo-e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	2.27	-13.11	2	7	0	83	322.39	5	↓ MOL2 SDF SMILES Flexibase

40769431

Analogs

40762557
40762555

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Popular Name: 4-methyl-N-[2-oxo-2-[[2-oxo-2-(1-piperidyl)ethyl]amino]ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-[[2-oxo-2-(1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.29	4.3	-12.42	2	7	0	83	362.455	5	↓ MOL2 SDF SMILES Flexibase

40769433

Analogs

40769437
39981908
40762464
40762462

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Popular Name: N-[2-[[2-(ethylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-[[2-(ethylamino)-2-oxo-ethy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	1.21	-12.87	3	7	0	92	322.39	6	↓ MOL2 SDF SMILES Flexibase

40769435

Analogs

40762491
40762472

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Popular Name: N-[2-[[2-(isopropylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamid N-[2-[[2-(isopropylamino)-2-oxo-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.31	2.02	-12.78	3	7	0	92	336.417	6	↓ MOL2 SDF SMILES Flexibase

40769437

Analogs

39981908
40762464
40762462

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Popular Name: 4-methyl-N-[2-[[2-(methylamino)-2-oxo-ethyl]amino]-2-oxo-ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-[[2-(methylamino)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.63	0.36	-13.49	3	7	0	92	308.363	5	↓ MOL2 SDF SMILES Flexibase

40769439

Analogs

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Popular Name: 4-methyl-N-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-(2-pyrrolidi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	5.16	-45.22	3	6	1	68	335.453	6	↓ MOL2 SDF SMILES Flexibase

40769441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-oxo-2-[2-(1-piperidyl)ethylamino]ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-oxo-2-[2-(1-piperi…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	5.87	-45.64	3	6	1	68	349.48	6	↓ MOL2 SDF SMILES Flexibase

40769443

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-imidazol-1-ylethylamino)-2-oxo-ethyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide N-[2-(2-imidazol-1-ylethylamino)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	5.81	-44.37	3	7	1	82	332.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	5.3	-17.88	2	7	0	81	331.401	6	↓ MOL2 SDF SMILES Flexibase

40769445

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-[(1-methyl-4-piperidyl)amino]-2-oxo-ethyl]thieno[3,2-b]pyrrole-5-carboxamide 4-methyl-N-[2-[(1-methyl-4-piper…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	5.25	-45.07	3	6	1	68	335.453	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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