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Compound Detail

CHEMBL454338

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c1ccc(-c2cccc(-c3cccs3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454338
Phase Preclinical
Structure Type MOL
InChI Key FRPDQYNRRUQHSX-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
4.48
ALogP
2
HBA
0
HBD
12.9
PSA (Ų)
0.64
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 C15H11NS
MW 237.33
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.64

Activity Summary

IC50 4 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.5 4.5 31610.0 1
A549
CHEMBL392
 IC50 4.48 4.48 33180.0 1
SK-OV-3
CHEMBL614925
 IC50 4.36 4.36 44160.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.32 4.32 47830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 31610.0 nM 4.5 Cytotoxicity against human HCT15 cells after 48 hrs 17673337
A549 IC50 = 33180.0 nM 4.48 Cytotoxicity against human A549 cells after 48 hrs 17673337
SK-OV-3 IC50 = 44160.0 nM 4.36 Cytotoxicity against human SK-OV3 cells after 48 hrs 17673337
SK-MEL-2 IC50 = 47830.0 nM 4.32 Cytotoxicity against human SK-MEL-2 cells after 48 hrs 17673337

Literature References

PubMed DOI Target Context # Activities
17673337 10.1016/j.ejmech.2007.05.002 A549 1
17673337 10.1016/j.ejmech.2007.05.002 SK-OV-3 1
17673337 10.1016/j.ejmech.2007.05.002 SK-MEL-2 1
17673337 10.1016/j.ejmech.2007.05.002 HCT-15 1

Data from ChEMBL 36 via Core Engine