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Compound Detail

CHEMBL315281

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COc1ccc(Cn2cc3c(c2SC)c(=O)n(C)c(=O)n3CC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315281
Phase Preclinical
Structure Type MOL
InChI Key UVLUTKJFKUSFNQ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
2.94
ALogP
7
HBA
0
HBD
58.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O3S
MW 387.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 6.44
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 6.52 6.52 305.0 1
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 305.0 nM 6.52 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 360.0 nM 6.44 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
7629796 10.1021/jm00014a009 Jurkat 1

Data from ChEMBL 36 via Core Engine