Compound Detail

CHEMBL92812

Enter ChEMBL ID:

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

CNc1ccc2c(Nc3cccc(Br)c3)ncnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92812
Phase	Preclinical
Structure Type	MOL
InChI Key	NJCGPPRBJLJTPA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.2

MW (Da)

4.18

ALogP

HBA

HBD

49.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.4

Kd 1 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.4	8.2333	4.0	3
Ephrin type-B receptor 2 CHEMBL3290	Kd	4.66	4.66	21900.0	1
Ephrin type-B receptor 2 CHEMBL3290	IC50	4.47	4.47	34000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by ...	9397172
Epidermal growth factor receptor	IC50	=	7.0	nM	8.15	Concentration required to inhibit the phosphorylation of a 14-residue fragment o...	8568816
Epidermal growth factor receptor	IC50	=	7.079	nM	8.15	Inhibition of EGFR	18271520
Ephrin type-B receptor 2	Kd	=	21900.0	nM	4.66	Equilibrium binding constant for EPH receptor B2	15857128
Ephrin type-B receptor 2	IC50	=	34000.0	nM	4.47	Inhibition of EPH receptor B2 using ELISA	15857128

PubMed	DOI	Target Context	# Activities
15857128	10.1021/jm0492204	Ephrin type-B receptor 2	2
9397172	10.1021/jm970366v	Epidermal growth factor receptor	1
8568816	10.1021/jm9503613	Epidermal growth factor receptor	1
18271520	10.1021/jm070654j	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine