Compound Detail

CHEMBL4551633

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COc1ccc2c(=O)n(CC/C=C/[S+](C)[O-])c(SCc3ccc(C(=O)Nc4ccccc4N)cc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4551633
Phase	Preclinical
Structure Type	MOL
InChI Key	RLWZKRYBWILHQY-OMCISZLKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.7

MW (Da)

4.81

ALogP

HBA

HBD

122.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.8	5.8	1590.0	1
HeLa CHEMBL399	IC50	5.57	5.57	2690.0	1
A-375 CHEMBL613859	IC50	5.55	5.55	2820.0	1
A549 CHEMBL392	IC50	5.18	5.18	6620.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	1590.0	nM	5.8	Antiproliferative activity against human HCT116 cells assessed as reduction in c...	31003060
HeLa	IC50	=	2690.0	nM	5.57	Antiproliferative activity against human HeLa cells assessed as reduction in cel...	31003060
A-375	IC50	=	2820.0	nM	5.55	Antiproliferative activity against human A375 cells assessed as reduction in cel...	31003060
A549	IC50	=	6620.0	nM	5.18	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31003060

PubMed	DOI	Target Context	# Activities
31003060	10.1016/j.ejmech.2019.04.017	A-375	3
31003060	10.1016/j.ejmech.2019.04.017	HeLa	3
31003060	10.1016/j.ejmech.2019.04.017	A549	3
31003060	10.1016/j.ejmech.2019.04.017	HCT-116	3
31003060	10.1016/j.ejmech.2019.04.017	SMMC-7721	3

Data from ChEMBL 36 via Core Engine