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Compound Detail

CHEMBL443375

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CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443375
Phase Preclinical
Structure Type MOL
InChI Key SVXDHPADAXBMFB-YFHOEESVSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
2.74
ALogP
3
HBA
1
HBD
29.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11NOS2
MW 249.36
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.61

Activity Summary

IC50 9 meas. best 4.74
Kd 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myc proto-oncogene protein
CHEMBL1250348
 Kd 5.24 5.24 5700.0 1
LNCaP
CHEMBL612518
 IC50 4.74 4.74 18310.0 1
c-Myc/Max
CHEMBL3301395
 IC50 4.54 4.54 28900.0 1
HL-60
CHEMBL383
 IC50 4.46 4.345 35000.0 4
Daudi
CHEMBL614281
 IC50 4.4 4.4 40000.0 1
c-Myc/c-Max
CHEMBL4106127
 IC50 4.31 4.31 49000.0 1
Unchecked
CHEMBL612545
 IC50 4.31 4.31 49000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myc proto-oncogene protein Kd = 5700.0 nM 5.24 Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-My... -
LNCaP IC50 = 18310.0 nM 4.74 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 30326371
c-Myc/Max IC50 = 28900.0 nM 4.54 Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed a... 30326371
HL-60 IC50 = 35000.0 nM 4.46 Cytotoxicity against human HL60 cells by MTS assay 19215087
Daudi IC50 = 40000.0 nM 4.4 Cytotoxicity against human Daudi Burkitt lymphoma cells expressing c-Myc assesse... -
Unchecked IC50 = 49000.0 nM 4.31 Inhibition of 6-His tagged recombinant c-Myc353-437 gene binding to Max(S) prote... 19215087
HL-60 IC50 = 49000.0 nM 4.31 Antiproliferative activity against human HL60 cells -
c-Myc/c-Max IC50 = 49000.0 nM 4.31 Inhibition of c-Myc/Max interaction in human HL60 cells assessed as cell growth ... -
HL-60 IC50 = 49000.0 nM 4.31 Inhibition of cell development in human HL-60 cells 38340508
HL-60 IC50 = 50000.0 nM 4.3 Cytotoxicity against human HL60 cells expressing c-Myc assessed as growth inhibi... -

Literature References

PubMed DOI Target Context # Activities
25734936 10.1021/jm501440q Molecular identity unknown 6
30326371 10.1016/j.ejmech.2018.09.023 c-Myc/Max 4
19114306 10.1016/j.bmcl.2008.12.025 Unchecked 2
19215087 10.1021/jm801278g Unchecked 1
19215087 10.1021/jm801278g HL-60 1
- 10.1039/C2MD00289B Myc proto-oncogene protein 1
- 10.1039/C2MD00289B HL-60 1
25734936 10.1021/jm501440q c-Myc/Max 1
30326371 10.1016/j.ejmech.2018.09.023 LNCaP 1
38340508 10.1016/j.ejmech.2024.116194 HL-60 1

Data from ChEMBL 36 via Core Engine