Compound Detail

CHEMBL4757002

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C=C(F)C(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3)nc3c2CSCC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4757002
Phase	Preclinical
Structure Type	MOL
InChI Key	MXMNVDOQPDNWKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.5

MW (Da)

5.23

ALogP

HBA

HBD

85.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	4.58	4.58	26120.0	1
A549 CHEMBL392	IC50	4.53	4.53	29640.0	1
L02 CHEMBL4296457	IC50	4.38	4.38	41230.0	1
HeLa CHEMBL399	IC50	4.35	4.35	44810.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	26120.0	nM	4.58	Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8...	32912435
A549	IC50	=	29640.0	nM	4.53	Antiproliferation activity against human A549 cells assessed as reduction in cel...	32912435
L02	IC50	=	41230.0	nM	4.38	Cytotoxicity against human L02 cells assessed as reduction in cell viability mea...	32912435
HeLa	IC50	=	44810.0	nM	4.35	Antiproliferation activity against human HeLa cells assessed as reduction in cel...	32912435

PubMed	DOI	Target Context	# Activities
32912435	10.1016/j.bmc.2020.115669	A549	1
32912435	10.1016/j.bmc.2020.115669	NCI-H1975	1
32912435	10.1016/j.bmc.2020.115669	HeLa	1
32912435	10.1016/j.bmc.2020.115669	MCF7	1
32912435	10.1016/j.bmc.2020.115669	L02	1
32912435	10.1016/j.bmc.2020.115669	Unchecked	1

Data from ChEMBL 36 via Core Engine