Compound Detail

CHEMBL44557

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CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c3nc(OC)n4C)c2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL44557
Phase	Preclinical
Structure Type	MOL
InChI Key	ICUSFEPUBLCDSF-XNTDXEJSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

610.5

MW (Da)

4.62

ALogP

HBA

HBD

114.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	9.08	9.08	0.8	2
B2 bradykinin receptor CHEMBL3157	IC50	8.66	8.66	2.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	0.83	nM	9.08	Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady...	9767643
B2 bradykinin receptor	IC50	=	0.83	nM	9.08	In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 n...	15027853
B2 bradykinin receptor	IC50	=	2.2	nM	8.66	Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 w...	9767643
B2 bradykinin receptor	IC50	=	2.2	nM	8.66	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