Compound Detail

CHEMBL1807277

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CC(O)CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1807277
Phase	Preclinical
Structure Type	MOL
InChI Key	NGTVHCHZVOPQMS-JANGERMGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.3

MW (Da)

3.15

ALogP

HBA

HBD

78.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V1a receptor CHEMBL1889	Ki	8.68	8.62	2.1	2
Vasopressin V1a receptor CHEMBL2868	Ki	6.94	6.855	114.8	2

Parameter	Value	Units	Species
CL	72.0	mL.min-1.g-1	Homo sapiens
CL	77.0	mL.min-1.g-1	Homo sapiens
CL	243.0	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	=	2.089	nM	8.68	Displacement of [3H]AVP from human V1A receptor expressed in CHO cells	21700453
Vasopressin V1a receptor	Ki	=	2.754	nM	8.56	Displacement of [3H]AVP from human V1A receptor expressed in CHO cells	21700453
Vasopressin V1a receptor	Ki	=	114.82	nM	6.94	Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells	21700453
Vasopressin V1a receptor	Ki	=	169.82	nM	6.77	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