Compound Detail

CHEMBL558018

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CC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL558018
Phase	Preclinical
Structure Type	MOL
InChI Key	VYUVEYJYSVWATD-UHFFFAOYSA-N
Parent Compound	CHEMBL154188
Active Moiety	CHEMBL154188

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.2

MW (Da)

4.39

ALogP

HBA

HBD

75.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	7.8	7.8	16.0	2
B2 bradykinin receptor CHEMBL3157	IC50	5.39	5.39	4100.0	1

Parameter	Value	Units	Species
AUC	3150.0	ng.hr.mL-1	Rattus norvegicus
Cmax	7078.82	nM	Rattus norvegicus
T1/2	0.42	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	16.0	nM	7.8	Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Brady...	9767642
B2 bradykinin receptor	IC50	=	16.0	nM	7.8	In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin re...	9484506
B2 bradykinin receptor	IC50	=	4100.0	nM	5.39	Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 ...	9767642

PubMed	DOI	Target Context	# Activities
9484506	10.1021/jm970591c	Rattus norvegicus	4
9767642	10.1021/jm980214f	B2 bradykinin receptor	2
9767642	10.1021/jm980214f	Cavia porcellus	2
9484506	10.1021/jm970591c	B2 bradykinin receptor	1
9484506	10.1021/jm970591c	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine