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Compound Detail

CHEMBL459845

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c1cc(-c2ccsc2)nc(-c2ccco2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459845
Phase Preclinical
Structure Type MOL
InChI Key ZZEDEIWKWMXVSE-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
4.07
ALogP
3
HBA
0
HBD
26.0
PSA (Ų)
0.66
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 C13H9NOS
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -2.30

Activity Summary

IC50 4 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 4.33 4.33 47060.0 1
A549
CHEMBL392
 IC50 4.3 4.3 50430.0 1
SK-OV-3
CHEMBL614925
 IC50 4.28 4.28 52710.0 1
SK-MEL-2
CHEMBL614917
 IC50 4.24 4.24 57280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 47060.0 nM 4.33 Cytotoxicity against human HCT15 cells after 48 hrs 17673337
A549 IC50 = 50430.0 nM 4.3 Cytotoxicity against human A549 cells after 48 hrs 17673337
SK-OV-3 IC50 = 52710.0 nM 4.28 Cytotoxicity against human SK-OV3 cells after 48 hrs 17673337
SK-MEL-2 IC50 = 57280.0 nM 4.24 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