Compound Detail

CHEMBL132620

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C)c3Cl)cccn2c1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL132620
Phase	Preclinical
Structure Type	MOL
InChI Key	YLNASYHTPOFYSX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

557.3

MW (Da)

3.93

ALogP

HBA

HBD

79.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	IC50	8.62	8.62	2.4	2
B2 bradykinin receptor CHEMBL3157	IC50	6.08	6.08	830.0	1

Parameter	Value	Units	Species
AUC	940.0	ng.hr.mL-1	Rattus norvegicus
Cmax	520.38	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	=	2.4	nM	8.62	In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin re...	9484506
B2 bradykinin receptor	IC50	=	2.4	nM	8.62	Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady...	9767642
B2 bradykinin receptor	IC50	=	830.0	nM	6.08	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