Compound Detail

CHEMBL4781613

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CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)nc3)nc3c2CSCC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4781613
Phase	Preclinical
Structure Type	MOL
InChI Key	MOPUKGRNMJFASP-WEVVVXLNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

5.50

ALogP

HBA

HBD

98.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.97	4.97	10820.0	1
HeLa CHEMBL399	IC50	4.81	4.81	15330.0	1
NCI-H1975 CHEMBL614348	IC50	4.75	4.75	17930.0	1
MCF7 CHEMBL387	IC50	4.57	4.57	26770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	10820.0	nM	4.97	Antiproliferation activity against human A549 cells assessed as reduction in cel...	32912435
HeLa	IC50	=	15330.0	nM	4.81	Antiproliferation activity against human HeLa cells assessed as reduction in cel...	32912435
NCI-H1975	IC50	=	17930.0	nM	4.75	Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8...	32912435
MCF7	IC50	=	26770.0	nM	4.57	Antiproliferation activity against human MCF7 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