Compound Detail

CHEMBL364005

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Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL364005
Phase	Preclinical
Structure Type	MOL
InChI Key	BPPGPYJBCVXILI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.7

MW (Da)

3.51

ALogP

HBA

HBD

27.8

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.13

EC50 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	EC50	9.0	9.0	1.0	1
ADMET CHEMBL612558	EC50	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	8.13	8.13	7.4	2
5-hydroxytryptamine receptor 3A CHEMBL1899	IC50	7.47	7.47	34.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	6.96	6.96	110.0	1
5-hydroxytryptamine receptor 1B CHEMBL3459	IC50	6.75	6.75	180.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	6.62	6.62	240.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	IC50	6.35	6.35	450.0	1
5-hydroxytryptamine receptor 4 CHEMBL5017	IC50	6.21	6.21	620.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	6.18	6.18	660.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	EC50	=	1.0	nM	9.0	Concentration to stimulate the cAMP production in BHK cells	16055331
5-hydroxytryptamine receptor 6	EC50	=	1.0	nM	9.0	Partial agonist activity at 5-HT6 receptor (unknown origin)	38190615
5-hydroxytryptamine receptor 6	IC50	=	7.4	nM	8.13	Displacement of [3H]LSD binding to cloned human 5-hydroxytryptamine 6 receptor e...	16055331
5-hydroxytryptamine receptor 6	IC50	=	7.4	nM	8.13	Inhibitory activity against 5-hydroxytryptamine 6 receptor in human	16055331
5-hydroxytryptamine receptor 3A	IC50	=	34.0	nM	7.47	Inhibitory activity against 5-hydroxytryptamine 3 receptor expressed in NG 108 c...	16055331
5-hydroxytryptamine receptor 1B	IC50	=	110.0	nM	6.96	Inhibitory activity against 5-hydroxytryptamine 1B receptor in calf	16055331
5-hydroxytryptamine receptor 1B	IC50	=	180.0	nM	6.75	Inhibitory activity against 5-hydroxytryptamine 1B receptor in rat	16055331
5-hydroxytryptamine receptor 2A	IC50	=	240.0	nM	6.62	Inhibitory activity against 5-hydroxytryptamine 2A receptor in human	16055331
5-hydroxytryptamine receptor 2C	IC50	=	450.0	nM	6.35	Inhibitory activity against 5-hydroxytryptamine 2C receptor in human	16055331
5-hydroxytryptamine receptor 4	IC50	=	620.0	nM	6.21	Inhibitory activity against 5-hydroxytryptamine 4 receptor in guinea pig	16055331
5-hydroxytryptamine receptor 1A	IC50	=	660.0	nM	6.18	Inhibitory activity against 5-hydroxytryptamine 1A receptor in rat	16055331
5-hydroxytryptamine receptor 7	IC50	=	3000.0	nM	5.52	Inhibitory activity against 5-hydroxytryptamine 7 receptor in human	16055331

PubMed	DOI	Target Context	# Activities
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 6	3
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 1B	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 4	1
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 7	1
16055331	10.1016/j.bmcl.2005.06.067	ADMET	1
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 1A	1
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 2A	1
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 2C	1
16055331	10.1016/j.bmcl.2005.06.067	5-hydroxytryptamine receptor 3A	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
38190615	10.1021/acs.jmedchem.3c02148	5-hydroxytryptamine receptor 6	1

Data from ChEMBL 36 via Core Engine