Compound Detail

CHEMBL4438135

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C=CC(=O)Nc1cccc(-n2c3nc(Nc4ccc(N5CCN(NC)CC5)cc4OC)ncc3c(=O)n3ccnc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438135
Phase	Preclinical
Structure Type	MOL
InChI Key	XWQVYGXYUOSECI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

566.6

MW (Da)

2.56

ALogP

HBA

HBD

133.9

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.07

Kd 2 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	Kd	8.59	7.55	2.6	2
NCI-H1975 CHEMBL614348	IC50	7.07	7.07	86.0	1
A-431 CHEMBL614069	IC50	4.84	4.84	14530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	Kd	=	2.6	nM	8.59	Binding affinity to partial length human EGFR L858R/T790M double mutant expresse...	26882288
NCI-H1975	IC50	=	86.0	nM	7.07	Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T...	26882288
Epidermal growth factor receptor	Kd	=	310.0	nM	6.51	Binding affinity to wild type partial length human EGFR expressed in bacterial s...	26882288
A-431	IC50	=	14530.0	nM	4.84	Antiproliferative activity against human A431 cells expressing wild type EGFR by...	26882288

PubMed	DOI	Target Context	# Activities
26882288	10.1021/acs.jmedchem.5b00840	Epidermal growth factor receptor	2
26882288	10.1021/acs.jmedchem.5b00840	Unchecked	2
26882288	10.1021/acs.jmedchem.5b00840	A-431	1
26882288	10.1021/acs.jmedchem.5b00840	NCI-H1975	1

Data from ChEMBL 36 via Core Engine