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Compound Detail

CHEMBL118030

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CC(C)c1c(Sc2ccccc2)n(CSCCO)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118030
Phase Preclinical
Structure Type MOL
InChI Key NJVOBYBIFAAHQE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
2.49
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O3S2
MW 352.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.76

Activity Summary

EC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 59.0 nM 7.23 Concentration required to achieve 50% protection of MT-4 cells against the cytop... 1732552

Literature References

PubMed DOI Target Context # Activities
1732552 10.1021/jm00080a020 NON-PROTEIN TARGET 1
1732552 10.1021/jm00080a020 MT4 1
1732552 10.1021/jm00080a020 Unchecked 1

Data from ChEMBL 36 via Core Engine