Compound Detail

CHEMBL4287198

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CCc1ccc(SC(=S)NCCCC[S+](C)[O-])cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4287198
Phase	Preclinical
Structure Type	MOL
InChI Key	HOWZLLPCISMBEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.5

MW (Da)

3.37

ALogP

HBA

HBD

35.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.21	5.21	6090.0	1
A549 CHEMBL392	IC50	4.91	4.91	12360.0	1
A-375 CHEMBL613859	IC50	4.71	4.71	19450.0	1
HCT-116 CHEMBL394	IC50	4.51	4.51	31010.0	1
HeLa CHEMBL399	IC50	4.21	4.21	62430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	6090.0	nM	5.21	Antiproliferative activity against human SMMC7721 cells after 72 hrs by CCK8 ass...	30282324
A549	IC50	=	12360.0	nM	4.91	Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay	30282324
A-375	IC50	=	19450.0	nM	4.71	Antiproliferative activity against human A375 cells after 72 hrs by CCK8 assay	30282324
HCT-116	IC50	=	31010.0	nM	4.51	Antiproliferative activity against human HCT116 cells after 72 hrs by CCK8 assay	30282324
HeLa	IC50	=	62430.0	nM	4.21	Antiproliferative activity against human HeLa cells after 72 hrs by CCK8 assay	30282324

PubMed	DOI	Target Context	# Activities
30282324	10.1016/j.ejmech.2018.07.038	SMMC-7721	18
30282324	10.1016/j.ejmech.2018.07.038	A-375	3
30282324	10.1016/j.ejmech.2018.07.038	A549	1
30282324	10.1016/j.ejmech.2018.07.038	HCT-116	1
30282324	10.1016/j.ejmech.2018.07.038	HeLa	1

Data from ChEMBL 36 via Core Engine