Compound Detail

CHEMBL4294984

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C[S+]([O-])/C=C/CCNC(=S)Sc1ccc(C(C)(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4294984
Phase	Preclinical
Structure Type	MOL
InChI Key	MPKYLOYASHVYKG-WUXMJOGZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.6

MW (Da)

4.23

ALogP

HBA

HBD

35.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.2	5.2	6320.0	1
A549 CHEMBL392	IC50	5.05	5.05	8990.0	1
A-375 CHEMBL613859	IC50	4.78	4.78	16660.0	1
HCT-116 CHEMBL394	IC50	4.53	4.53	29870.0	1
HeLa CHEMBL399	IC50	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	6320.0	nM	5.2	Antiproliferative activity against human SMMC7721 cells after 72 hrs by CCK8 ass...	30282324
A549	IC50	=	8990.0	nM	5.05	Antiproliferative activity against human A549 cells after 72 hrs by CCK8 assay	30282324
A-375	IC50	=	16660.0	nM	4.78	Antiproliferative activity against human A375 cells after 72 hrs by CCK8 assay	30282324
HCT-116	IC50	=	29870.0	nM	4.53	Antiproliferative activity against human HCT116 cells after 72 hrs by CCK8 assay	30282324
HeLa	IC50	=	51000.0	nM	4.29	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	A-375	3
30282324	10.1016/j.ejmech.2018.07.038	SMMC-7721	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