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Compound Detail

CHEMBL345312

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O=C1C=CC(O)(c2nccs2)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL345312
Phase Preclinical
Structure Type MOL
InChI Key INLMPVDXNAZVHN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.03
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H7NO2S
MW 193.23
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.21 6.21 620.0 1
HT-29
CHEMBL384
 IC50 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 620.0 nM 6.21 Inhibitory activity against HCT116 colon cancer cell line 12570375
HT-29 IC50 = 720.0 nM 6.14 Inhibitory activity against HT-29 colon cancer cell line 12570375

Literature References

PubMed DOI Target Context # Activities
12570375 10.1021/jm020984y Panel NCI-60 (60 carcinoma cell lines) 4
12570375 10.1021/jm020984y HCT-116 2
12570375 10.1021/jm020984y SW-620 1
12570375 10.1021/jm020984y ACHN 1
12570375 10.1021/jm020984y HT-29 1
12570375 10.1021/jm020984y MCF7 1
12570375 10.1021/jm020984y MDA-MB-468 1
12570375 10.1021/jm020984y A549 1

Data from ChEMBL 36 via Core Engine