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Compound Detail

CHEMBL313093

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CSc1c2c(=O)n(C)c(=O)n(CC(C)C)c2cn1Cc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313093
Phase Preclinical
Structure Type MOL
InChI Key KYLFTHTUDDZHBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.08
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O2S
MW 407.54
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 89.0 nM 7.05 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796

Literature References

PubMed DOI Target Context # Activities
7629796 10.1021/jm00014a009 Unchecked 1

Data from ChEMBL 36 via Core Engine