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)	1.91	7.64	-36.73	3	9	1	108	384.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.91	7.26	-15.54	2	9	0	107	383.408	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	.	ZereneX Building Blocks
MP	285	TCI
mechanism	Alpha 2B -Adrenoceptor antagonist,	IBScreen Bioactives
Therapy	antihypertensive	SMDC Iconix
biological_use	Antihypertensive agent	IBScreen Bioactives
Indications	antihypertensive, anxiety/panic	KeyOrganics Bioactives
mechanism	Melatonin MT 3 -receptor antagonist	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100730; .75 water; 1 hydrogen chloride	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100730; SALT: .75 water; 1 hydrogen chloride	NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2360	0.28	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1500	0.29	Binding ≤ 10μM
AA3R-4-E	Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	106	0.35	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	97	0.35	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	97	0.35	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	8300	0.25	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1585	0.29	Binding ≤ 10μM
MT3-1-E	Metallothionein-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9900	0.25	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	1	0.45	Binding ≤ 10μM
Z50597-5-O	Rattus Norvegicus (cluster #5 Of 5), Other	Other	3000	0.28	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	5012	0.26	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	0.86	0.45	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	0.1	0.50	Binding ≤ 1μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.254	0.48	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.27	0.48	Binding ≤ 1μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.17	0.49	Binding ≤ 1μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	0.19	0.49	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.21	0.48	Binding ≤ 1μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.83	0.45	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.2	0.48	Binding ≤ 1μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.2	0.48	Binding ≤ 1μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	106	0.35	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	108	0.35	Binding ≤ 1μM
ADA2A_MOUSE	Q01338	Alpha-2a Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 1μM
ADA2B_MOUSE	P30545	Alpha-2b Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 1μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	108	0.35	Binding ≤ 1μM
ADA2C_MOUSE	Q01337	Alpha-2c Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	108	0.35	Binding ≤ 1μM
MT3_HUMAN	P25713	Metallothionein-3, Human	7.8	0.41	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.2	0.48	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	0.55	0.46	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.33	0.47	Binding ≤ 1μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	0.86	0.45	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	0.1	0.50	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.27	0.48	Binding ≤ 10μM
ADA1A_BOVIN	P18130	Alpha-1a Adrenergic Receptor, Bovin	0.17	0.49	Binding ≤ 10μM
ADA1A_RAT	P43140	Alpha-1a Adrenergic Receptor, Rat	0.254	0.48	Binding ≤ 10μM
ADA1B_MESAU	P18841	Alpha-1b Adrenergic Receptor, Mesau	0.83	0.45	Binding ≤ 10μM
ADA1B_RAT	P15823	Alpha-1b Adrenergic Receptor, Rat	0.19	0.49	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.21	0.48	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.2	0.48	Binding ≤ 10μM
ADA1D_RAT	P23944	Alpha-1d Adrenergic Receptor, Rat	0.2	0.48	Binding ≤ 10μM
ADA2A_PIG	P18871	Alpha-2a Adrenergic Receptor, Pig	4100	0.27	Binding ≤ 10μM
ADA2A_BOVIN	Q28838	Alpha-2a Adrenergic Receptor, Bovin	106	0.35	Binding ≤ 10μM
ADA2A_MOUSE	Q01338	Alpha-2a Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 10μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	108	0.35	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 10μM
ADA2B_MOUSE	P30545	Alpha-2b Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 10μM
ADA2B_HUMAN	P18089	Alpha-2b Adrenergic Receptor, Human	108	0.35	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	108	0.35	Binding ≤ 10μM
ADA2C_MOUSE	Q01337	Alpha-2c Adrenergic Receptor, Mouse	13	0.39	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	0.4	0.47	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	8300	0.25	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.29	Binding ≤ 10μM
MT3_HUMAN	P25713	Metallothionein-3, Human	7.8	0.41	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.2	0.48	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	3000	0.28	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	2360	0.28	Binding ≤ 10μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	0.55	0.46	Binding ≤ 10μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.33	0.47	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1500	0.29	Binding ≤ 10μM
S22A1_HUMAN	O15245	Solute Carrier Family 22 Member 1, Human	9900	0.25	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10000	0.25	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	0.13	0.49	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Abacavir transmembrane transport	Homo sapiens (S22A1_HUMAN)
Adenosine P1 receptors	Homo sapiens (AA3R_HUMAN)
Adrenaline signalling through Alpha-2 adrenergic receptor	Rattus norvegicus (ADA2B_RAT) Sus scrofa (ADA2A_PIG) Homo sapiens (ADA2A_HUMAN) Mus musculus (ADA2C_MOUSE)
Adrenaline,noradrenaline inhibits insulin secretion	Mus musculus (ADA2C_MOUSE) Homo sapiens (ADA2A_HUMAN) Sus scrofa (ADA2A_PIG) Rattus norvegicus (ADA2C_RAT)
Adrenoceptors	Mus musculus (ADA2C_MOUSE) Homo sapiens (ADA2A_HUMAN) Sus scrofa (ADA2A_PIG) Rattus norvegicus (ADA2B_RAT)
Dopamine receptors	Homo sapiens (DRD4_HUMAN)
G alpha (12/13) signalling events	Homo sapiens (ADA1D_HUMAN) Rattus norvegicus (ADA1A_RAT)
G alpha (i) signalling events	Mus musculus (ADA2C_MOUSE) Sus scrofa (ADA2A_PIG) Rattus norvegicus (ADA2B_RAT) Homo sapiens (ADA2A_HUMAN)
G alpha (q) signalling events	Homo sapiens (ADA1D_HUMAN) Rattus norvegicus (5HT2A_RAT)
G alpha (z) signalling events	Homo sapiens (ADA2A_HUMAN) Mus musculus (ADA2C_MOUSE) Rattus norvegicus (ADA2B_RAT) Sus scrofa (ADA2A_PIG)
G-protein activation	Rattus norvegicus (OPRM_RAT)
Na+/Cl- dependent neurotransmitter transporters	Homo sapiens (S22A1_HUMAN)
Neurotransmitter Clearance In The Synaptic Cleft	Homo sapiens (S22A1_HUMAN)
Norepinephrine Neurotransmitter Release Cycle	Homo sapiens (S22A1_HUMAN)
Opioid Signalling	Rattus norvegicus (OPRM_RAT)
Organic cation transport	Homo sapiens (S22A1_HUMAN)
Peptide ligand-binding receptors	Rattus norvegicus (OPRM_RAT)
Serotonin receptors	Homo sapiens (5HT1D_HUMAN) Rattus norvegicus (5HT2A_RAT)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)

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

27635661

Synonyms (141)
Vendors (32)
Annotations (15)
Representations (2)
Notes (9)
Targets (57)
Clustered (20)
Reactome (19)
Rings (0)
Analogs (1)