Compound Detail

CHEMBL2424668

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Cl.O=C(Cc1ccc(OC2CCNCC2)cc1OCCF)N1CCC(N2C(=O)CCc3ccccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2424668
Phase	Preclinical
Structure Type	MOL
InChI Key	HFIBXPRICKKJTF-UHFFFAOYSA-N
Parent Compound	CHEMBL3040578
Active Moiety	CHEMBL3040578

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.6

MW (Da)

3.68

ALogP

HBA

HBD

71.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Oxytocin receptor CHEMBL2049	Ki	7.82	7.82	15.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.1	7.1	80.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.73	6.73	187.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.3	6.3	500.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.16	6.16	700.0	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.9	5.9	1270.0	1
Serotonin (5-HT) receptor CHEMBL2096904	Ki	5.9	5.9	1270.0	1
Vasopressin V1a receptor CHEMBL1889	Ki	5.25	5.25	5600.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.17	5.17	6790.0	1
Vasopressin V2 receptor CHEMBL1790	Ki	5.06	5.06	8700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Oxytocin receptor	Ki	=	15.0	nM	7.82	Binding affinity to human OTR by competitive binding assay	23978650
Alpha-1A adrenergic receptor	Ki	=	80.0	nM	7.1	Binding affinity to human adrenergic alpha-1A receptor by competitive binding as...	23978650
5-hydroxytryptamine receptor 6	Ki	=	187.0	nM	6.73	Binding affinity to human 5HT6 receptor by competitive binding assay	23978650
5-hydroxytryptamine receptor 2B	Ki	=	500.0	nM	6.3	Binding affinity to human 5HT2B receptor by competitive binding assay	23978650
5-hydroxytryptamine receptor 1B	Ki	=	700.0	nM	6.16	Binding affinity to human 5HT1B receptor by competitive binding assay	23978650
Serotonin (5-HT) receptor	Ki	=	1270.0	nM	5.9	Binding affinity to human 5HTB receptor by competitive binding assay	23978650
Muscarinic acetylcholine receptor M4	Ki	=	1270.0	nM	5.9	Binding affinity to human muscarinic M4 receptor by competitive binding assay	23978650
Vasopressin V1a receptor	Ki	=	5600.0	nM	5.25	Binding affinity to human V1AR by competitive binding assay	23978650
D(3) dopamine receptor	Ki	=	6790.0	nM	5.17	Binding affinity to human dopamine D3 receptor by competitive binding assay	23978650
Vasopressin V2 receptor	Ki	=	8700.0	nM	5.06	Binding affinity to human V2R by competitive binding assay	23978650

PubMed	DOI	Target Context	# Activities
23978650	10.1016/j.bmcl.2013.07.045	5-hydroxytryptamine receptor 6	1
23978650	10.1016/j.bmcl.2013.07.045	D(3) dopamine receptor	1
23978650	10.1016/j.bmcl.2013.07.045	Alpha-1A adrenergic receptor	1
23978650	10.1016/j.bmcl.2013.07.045	Serotonin (5-HT) receptor	1
23978650	10.1016/j.bmcl.2013.07.045	5-hydroxytryptamine receptor 2B	1
23978650	10.1016/j.bmcl.2013.07.045	5-hydroxytryptamine receptor 1B	1
23978650	10.1016/j.bmcl.2013.07.045	Muscarinic acetylcholine receptor M4	1
23978650	10.1016/j.bmcl.2013.07.045	Vasopressin V2 receptor	1
23978650	10.1016/j.bmcl.2013.07.045	Vasopressin V1b receptor	1
23978650	10.1016/j.bmcl.2013.07.045	Vasopressin V1a receptor	1
23978650	10.1016/j.bmcl.2013.07.045	Oxytocin receptor	1

Data from ChEMBL 36 via Core Engine