Compound Detail

CHEMBL3237936

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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237936
Phase	Preclinical
Structure Type	MOL
InChI Key	BKFLJXMODULWTK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

625.2

MW (Da)

3.36

ALogP

HBA

HBD

118.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 6.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	6.2	6.2	632.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.1	5.94	799.0	2
NCI-H1975 CHEMBL614348	IC50	6.03	6.03	931.0	1
ADMET CHEMBL612558	IC50	5.69	5.69	2056.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.62	5.49	2388.0	3
A549 CHEMBL392	IC50	5.55	5.55	2816.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	632.0	nM	6.2	Antiproliferative activity against human A431 cells overexpressing WT EGFR after...	24607591
NON-PROTEIN TARGET	IC50	=	799.0	nM	6.1	Antiproliferative activity against gefitinib-sensitive human HCC827 cells bearin...	24607591
NCI-H1975	IC50	=	931.0	nM	6.03	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	24607591
NON-PROTEIN TARGET	IC50	=	1657.0	nM	5.78	Antiproliferative activity against human BEAS2B cells after 72 hrs by MTT assay	24607591
ADMET	IC50	=	2056.0	nM	5.69	Antiproliferative activity against human 16HBE cells after 72 hrs by MTT assay	24607591
Epidermal growth factor receptor	IC50	=	2388.0	nM	5.62	Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay	24607591
Epidermal growth factor receptor	IC50	=	2419.0	nM	5.62	Inhibition of EGFR L858R/T790M mutant (unknown origin) after 1.5 hr by FRET-base...	24607591
A549	IC50	=	2816.0	nM	5.55	Antiproliferative activity against k-RAS dependent human A549 cells overexpressi...	24607591
Epidermal growth factor receptor	IC50	=	5866.0	nM	5.23	Inhibition of EGFR L858R mutant (unknown origin) after 1.5 hr by FRET-based Z-ly...	24607591

PubMed	DOI	Target Context	# Activities
24607591	10.1016/j.ejmech.2014.02.032	No relevant target	7
24607591	10.1016/j.ejmech.2014.02.032	Epidermal growth factor receptor	3
24607591	10.1016/j.ejmech.2014.02.032	NON-PROTEIN TARGET	2
24607591	10.1016/j.ejmech.2014.02.032	NCI-H1975	1
24607591	10.1016/j.ejmech.2014.02.032	A-431	1
24607591	10.1016/j.ejmech.2014.02.032	A549	1
24607591	10.1016/j.ejmech.2014.02.032	ADMET	1
24607591	10.1016/j.ejmech.2014.02.032	Plasma	1

Data from ChEMBL 36 via Core Engine