Compound Detail

CHEMBL552986

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Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL552986
Phase	Preclinical
Structure Type	MOL
InChI Key	YOXVVCKOBDABAZ-SJDTYFKWSA-N
Parent Compound	CHEMBL1194615
Active Moiety	CHEMBL1194615

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

605.5

MW (Da)

5.92

ALogP

HBA

HBD

91.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	8.89	8.89	1.3	2
B2 bradykinin receptor CHEMBL3157	IC50	8.41	8.41	3.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	1.3	nM	8.89	Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady...	9767643
B2 bradykinin receptor	IC50	=	1.3	nM	8.89	In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n...	15027853
B2 bradykinin receptor	IC50	=	3.9	nM	8.41	Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w...	9767643
B2 bradykinin receptor	IC50	=	3.9	nM	8.41	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
9767643	10.1021/jm980300f	Cavia porcellus	2
15027853	10.1021/jm030159x	B2 bradykinin receptor	2

Data from ChEMBL 36 via Core Engine