Compound Detail

CHEMBL296865

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CCOc1nc2c(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3C)cccc2n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL296865
Phase	Preclinical
Structure Type	MOL
InChI Key	OYGXRMUXXLTYPE-NBVRZTHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

583.7

MW (Da)

4.32

ALogP

HBA

HBD

114.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	7.05	7.05	90.0	2
B2 bradykinin receptor CHEMBL3157	IC50	6.14	6.14	730.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	90.0	nM	7.05	Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady...	9767643
B2 bradykinin receptor	IC50	=	90.0	nM	7.05	In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n...	15027853
B2 bradykinin receptor	IC50	=	730.0	nM	6.14	Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w...	9767643
B2 bradykinin receptor	IC50	=	730.0	nM	6.14	In vitro inhibitory activity towards human bradykinin receptor B2 expressed in C...	15027853

PubMed	DOI	Target Context	# Activities
9767643	10.1021/jm980300f	B2 bradykinin receptor	2
15027853	10.1021/jm030159x	B2 bradykinin receptor	2
9767643	10.1021/jm980300f	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine