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Compound Detail

CHEMBL5088090

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c1csc(CNc2cc3c(cn2)[nH]c2ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088090
Phase Preclinical
Structure Type MOL
InChI Key UTJUBXSXGXNYBP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
4.39
ALogP
3
HBA
2
HBD
40.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3S
MW 279.37
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.59 6.59 257.0 1
HeLa
CHEMBL399
 IC50 6.38 6.38 412.0 1
MCF7
CHEMBL387
 IC50 6.37 6.37 424.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 257.0 nM 6.59 Antiproliferative activity against human Raji cells assessed as reduction in cel... 35084853
HeLa IC50 = 412.0 nM 6.38 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 35084853
MCF7 IC50 = 424.0 nM 6.37 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 35084853

Literature References

PubMed DOI Target Context # Activities
35084853 10.1021/acs.jmedchem.1c02159 MCF7 1
35084853 10.1021/acs.jmedchem.1c02159 HeLa 1
35084853 10.1021/acs.jmedchem.1c02159 Raji 1
35084853 10.1021/acs.jmedchem.1c02159 NCI-H460 1
35084853 10.1021/acs.jmedchem.1c02159 A2780S 1

Data from ChEMBL 36 via Core Engine