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)	2.81	10.61	-45.69	2	6	1	76	396.442	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	8.76	-44.34	1	6	0	79	395.434	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Target	5-HT Receptor	Selleck Chemicals
therap	5HT2/5HT1C seritonin antagonist	MicroSource Spectrum
Purity	95%	Fluorochem
Patent Database Links	EP1553091; EP1717226; EP1772452; EP1862181; EP1879027; US2002061879; US2002115655; US2002143007; US2004142904; US2005065161; US2005187222; US2007189977; US2007189978; US2007190023; US2007196323; US2007196452; US2007196453; US2007203119; US2007207222; US20	ChEBI
Therapy	Selective 5-HT2 serotonin receptor blocker	SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1933	0.28	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.28	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	270	0.32	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	34	0.36	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.34	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2800	0.27	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1334	0.28	Binding ≤ 10μM
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.41	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	32	0.36	Functional ≤ 10μM
DRD2-7-E	Dopamine D2 Receptor (cluster #7 Of 24), Eukaryotic	Eukaryotes	491	0.30	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	15	0.38	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.26	Functional ≤ 10μM
Z50592-1-O	Oryctolagus Cuniculus (cluster #1 Of 8), Other	Other	26	0.37	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	2.7	0.41	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	15	0.38	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	240	0.32	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	359	0.31	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	3.5	0.41	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	260	0.32	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	0.4	0.45	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	2.2	0.42	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	0.4	0.45	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	0.4	0.45	Binding ≤ 1μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	100	0.34	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	2.7	0.41	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	15	0.38	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1800	0.28	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	240	0.32	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	3.5	0.41	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	1817	0.28	Binding ≤ 10μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	6500	0.25	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	1900	0.28	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	260	0.32	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	2.2	0.42	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	0.4	0.45	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	0.4	0.45	Binding ≤ 10μM
5HT2C_HUMAN	P28335	Serotonin 2c (5-HT2c) Receptor, Human	100	0.34	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	0.4	0.45	Binding ≤ 10μM
5HT6R_HUMAN	P50406	Serotonin 6 (5-HT6) Receptor, Human	2800	0.27	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	1334	0.28	Binding ≤ 10μM
Z50592	Z50592	Oryctolagus Cuniculus	26	0.37	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1995.26231	0.28	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	0.68	0.44	Functional ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	32	0.36	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Adenosine P1 receptors	Homo sapiens (AA3R_HUMAN)
Dopamine receptors	Rattus norvegicus (DRD2_RAT) Homo sapiens (DRD2_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (5HT1B_RAT) Homo sapiens (DRD2_HUMAN)
G alpha (q) signalling events	Homo sapiens (5HT2A_HUMAN) Rattus norvegicus (5HT2A_RAT)
G alpha (s) signalling events	Homo sapiens (5HT7R_HUMAN)
Serotonin receptors	Rattus norvegicus (5HT2A_RAT) Homo sapiens (5HT1D_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (87)
Vendors (25)
Annotations (23)
Representations (2)
Notes (5)
Targets (31)
Clustered (17)
Reactome (6)
Rings (0)
Analogs (2)