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Compound Detail

CHEMBL86462

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CC(C)Cn1c(=O)[nH]c(=O)c2cn(CC3=Cc4cccc5cccc3c45)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86462
Phase Preclinical
Structure Type MOL
InChI Key BXWQOIQGPVHUGH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.85
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.59
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 C23H21N3O2
MW 371.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 6.18
Ki 1 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 6.34 6.34 454.0 1
Unchecked
CHEMBL612545
 IC50 6.18 6.18 660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 454.0 nM 6.34 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 660.0 nM 6.18 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