Compound Detail

CHEMBL4759003

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COc1cc(CNCCN(C)C)ccc1-c1cc2c(N[C@H](C)c3ccccc3)ncnc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4759003
Phase	Preclinical
Structure Type	MOL
InChI Key	KAUHLSANPPJFIP-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.6

MW (Da)

4.46

ALogP

HBA

HBD

78.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	10.0	10.0	0.1	1
BaF3 CHEMBL614524	IC50	7.05	7.05	90.0	1
A-431 CHEMBL614069	IC50	5.3	5.3	5000.0	1

Parameter	Value	Units	Species
CL	39.9	mL.min-1.g-1	Homo sapiens
T1/2	0.7817	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.1	nM	10.0	Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [...	27614407
BaF3	IC50	=	90.0	nM	7.05	Antiproliferative activity against mouse Ba/F3 cells expressing EGFR-L858R mutan...	27614407
A-431	IC50	=	5000.0	nM	5.3	Antiproliferative activity against human A431 cells	27614407

PubMed	DOI	Target Context	# Activities
27614407	10.1016/j.ejmech.2016.08.068	ADMET	5
27614407	10.1016/j.ejmech.2016.08.068	Epidermal growth factor receptor	2
27614407	10.1016/j.ejmech.2016.08.068	No relevant target	1
27614407	10.1016/j.ejmech.2016.08.068	BaF3	1
27614407	10.1016/j.ejmech.2016.08.068	A-431	1

Data from ChEMBL 36 via Core Engine