Compound Detail

CHEMBL1807281

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O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCCC1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1807281
Phase	Preclinical
Structure Type	MOL
InChI Key	CGKHAKNUNHIBMG-NYLDSWQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.4

MW (Da)

3.68

ALogP

HBA

HBD

78.4

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	9.68	8.855	0.2	2
Vasopressin V1a receptor CHEMBL2868	Ki	7.4	7.4	39.8	1

Parameter	Value	Units	Species
CL	270.0	mL.min-1.g-1	Homo sapiens
CL	270.0	mL.min-1.g-1	Homo sapiens
CL	270.0	mL.min-1.g-1	Rattus norvegicus
CL	270.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V1a receptor	Ki	=	0.2089	nM	9.68	Displacement of [3H]AVP from human V1A receptor expressed in CHO cells	21700453
Vasopressin V1a receptor	Ki	=	9.333	nM	8.03	Displacement of [3H]AVP from human V1A receptor expressed in CHO cells	21700453
Vasopressin V1a receptor	Ki	=	39.81	nM	7.4	Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells	21700453

PubMed	DOI	Target Context	# Activities
21700453	10.1016/j.bmcl.2011.05.092	Vasopressin V1a receptor	4
21700453	10.1016/j.bmcl.2011.05.092	Liver microsomes	4
21700453	10.1016/j.bmcl.2011.05.092	Caco-2	4

Data from ChEMBL 36 via Core Engine