Compound Detail

CHEMBL43746

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CCn1c(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL43746
Phase	Preclinical
Structure Type	MOL
InChI Key	BYKZZMXPZYHALP-LFIBNONCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

608.5

MW (Da)

5.40

ALogP

HBA

HBD

105.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	8.05	8.05	8.9	2
B2 bradykinin receptor CHEMBL3157	IC50	7.32	7.32	48.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	8.9	nM	8.05	Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady...	9767643
B2 bradykinin receptor	IC50	=	8.9	nM	8.05	In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n...	15027853
B2 bradykinin receptor	IC50	=	48.0	nM	7.32	Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w...	9767643
B2 bradykinin receptor	IC50	=	48.0	nM	7.32	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