Compound Detail

CHEMBL336116

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL336116
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJXYTTFIJKISPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

543.2

MW (Da)

4.57

ALogP

HBA

HBD

88.0

PSA (Å²)

0.46

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	9.0	2
B2 bradykinin receptor CHEMBL3157	IC50	5.52	5.52	3000.0	1

Parameter	Value	Units	Species
AUC	58900.0	ng.hr.mL-1	Rattus norvegicus
Cmax	96824.67	nM	Rattus norvegicus
T1/2	0.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	IC50	=	9.0	nM	8.05	In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin re...	9484506
B2 bradykinin receptor	IC50	=	9.0	nM	8.05	Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Brady...	9767642
B2 bradykinin receptor	IC50	=	3000.0	nM	5.52	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