Compound Detail

CHEMBL201889

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL201889
Phase	Preclinical
Structure Type	MOL
InChI Key	FOMNYBUNFIUPHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

449.4

MW (Da)

5.50

ALogP

HBA

HBD

63.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.31

EC50 1 meas. best 8.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasopressin V2 receptor CHEMBL1790	EC50	8.78	8.78	1.7	1
Vasopressin V2 receptor CHEMBL1790	IC50	6.31	6.31	493.0	1
Oxytocin receptor CHEMBL3996	IC50	5.9	5.9	1259.0	1
Vasopressin V1a receptor CHEMBL1889	IC50	5.22	5.22	5954.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasopressin V2 receptor	EC50	=	1.67	nM	8.78	Binding to human V2 receptor expressed in LV2 cells by cAMP production	16297621
Vasopressin V2 receptor	IC50	=	493.0	nM	6.31	Displacement of [3H]AVP from human V2 receptor transfected in LV2 cells	16297621
Oxytocin receptor	IC50	=	1259.0	nM	5.9	Antagonism of OT-induced response at OT receptor in rat uterine strips	16297621
Vasopressin V1a receptor	IC50	=	5954.0	nM	5.22	Displacement of [3H]AVP from human V1a receptor expressed in CHO cells	16297621

PubMed	DOI	Target Context	# Activities
16297621	10.1016/j.bmcl.2005.10.107	Rattus norvegicus	3
16297621	10.1016/j.bmcl.2005.10.107	Vasopressin V1a receptor	3
16297621	10.1016/j.bmcl.2005.10.107	Vasopressin V2 receptor	2
16297621	10.1016/j.bmcl.2005.10.107	Oxytocin receptor	2

Data from ChEMBL 36 via Core Engine