Compound Detail

CHEMBL131517

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131517
Phase	Preclinical
Structure Type	MOL
InChI Key	QIOPRZCPPYEELJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

542.3

MW (Da)

5.17

ALogP

HBA

HBD

75.9

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 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	6.21	6.21	610.0	1

Parameter	Value	Units	Species
AUC	11710.0	ng.hr.mL-1	Rattus norvegicus
Cmax	18386.01	nM	Rattus norvegicus
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	8.9	nM	8.05	In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin re...	9484506
B2 bradykinin receptor	IC50	=	8.9	nM	8.05	Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady...	9767642
B2 bradykinin receptor	IC50	=	610.0	nM	6.21	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