Compound Detail

CHEMBL383167

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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL383167
Phase	Preclinical
Structure Type	MOL
InChI Key	JGUBUKWSOPEYMS-MHZLTWQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

721.8

MW (Da)

4.52

ALogP

HBA

HBD

138.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 3 meas. best 9.7

Ki 2 meas. best 9.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL4111	Kd	9.7	9.7	0.2	1
B2 bradykinin receptor CHEMBL3157	Ki	9.2	9.2	0.6	2
B2 bradykinin receptor CHEMBL3157	Kd	8.5	8.5	3.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	Kd	=	0.1995	nM	9.7	Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal sm...	17266207
B2 bradykinin receptor	Ki	=	0.631	nM	9.2	Displacement of [3H]BK from human B2 receptor transfected in CHO cells	16759102
B2 bradykinin receptor	Ki	=	0.631	nM	9.2	Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell...	17266207
B2 bradykinin receptor	Kd	=	3.162	nM	8.5	Activity at human B2 receptor transfected in CHO cells assessed as ability to an...	16759102
B2 bradykinin receptor	Kd	=	3.162	nM	8.5	Antagonist potency at human bradykinin B2 receptor assessed as effect on inosito...	17266207

PubMed	DOI	Target Context	# Activities
17266207	10.1021/jm061143k	B2 bradykinin receptor	5
16759102	10.1021/jm060137l	B2 bradykinin receptor	2
16759102	10.1021/jm060137l	B1 bradykinin receptor	1
17266207	10.1021/jm061143k	B1 bradykinin receptor	1

Data from ChEMBL 36 via Core Engine