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Compound Detail

CHEMBL90938

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CCOC(=S)Sc1c2c(n(C)c1C)C(=O)C=C(OC)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90938
Phase Preclinical
Structure Type MOL
InChI Key MKNXLESSLINZJX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.66
ALogP
7
HBA
0
HBD
57.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15NO4S2
MW 325.41
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 4.845 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... 9667963
NON-PROTEIN TARGET IC50 = 67000.0 nM 4.17 In vitro cytotoxicity against hypoxic V79-379A cells determined by MTT assay in ... 9667963

Literature References

PubMed DOI Target Context # Activities
9667963 10.1021/jm970744w NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine