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Compound Detail

CHEMBL84597

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CC(C)n1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84597
Phase Preclinical
Structure Type MOL
InChI Key NVOYJULYXVPERE-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
3.28
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.57
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 C21H21N3O2
MW 347.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.67
Ki 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 7.82 7.82 15.3 1
Unchecked
CHEMBL612545
 IC50 7.67 7.67 21.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 15.3 nM 7.82 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 21.5 nM 7.67 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 2
7629796 10.1021/jm00014a009 Unchecked 1
7629796 10.1021/jm00014a009 Jurkat 1

Data from ChEMBL 36 via Core Engine