Compound Detail

CHEMBL3786453

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3[nH]ccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786453
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOLXJDSFGCNIAL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

3.35

ALogP

HBA

HBD

109.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.12

Ki 1 meas. best 7.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.12	7.845	7.6	2
Epidermal growth factor receptor CHEMBL203	Ki	7.85	7.85	14.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	7.6	nM	8.12	Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in hum...	26756222
Epidermal growth factor receptor	Ki	=	14.0	nM	7.85	Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed i...	26756222
Epidermal growth factor receptor	IC50	=	27.0	nM	7.57	Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1...	26756222

PubMed	DOI	Target Context	# Activities
26756222	10.1021/acs.jmedchem.5b01633	Epidermal growth factor receptor	4
26756222	10.1021/acs.jmedchem.5b01633	ADMET	2
26756222	10.1021/acs.jmedchem.5b01633	No relevant target	1
26756222	10.1021/acs.jmedchem.5b01633	Liver microsome	1
26756222	10.1021/acs.jmedchem.5b01633	Unchecked	1

Data from ChEMBL 36 via Core Engine