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Compound Detail

CHEMBL83076

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CC(C)Cn1c(=O)n(C)c(=O)c2cn([C@@H](C)c3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83076
Phase Preclinical
Structure Type MOL
InChI Key LDTOGLNANBBKQF-AWEZNQCLSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.77
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2
MW 325.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 5.89
Ki 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 6.52 6.52 301.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 301.0 nM 6.52 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 1300.0 nM 5.89 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