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Compound Detail

CHEMBL314231

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CCC(C)n1c(=O)n(C)c(=O)c2cn(CC3=Cc4cccc5cccc3c45)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314231
Phase Preclinical
Structure Type MOL
InChI Key SWLPMCVNWPSPIY-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.18
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.53
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 C24H23N3O2
MW 385.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.59 8.024 2.6 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.6 nM 8.59 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796
Unchecked IC50 = 5.4 nM 8.27 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796
Unchecked IC50 = 6.7 nM 8.17 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796
Unchecked IC50 = 17.0 nM 7.77 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796
Unchecked IC50 = 48.0 nM 7.32 Inhibition of nuclear factor of activated T-cells (NFAT) mediated transcription ... 7629796

Literature References

PubMed DOI Target Context # Activities
7629796 10.1021/jm00014a009 Unchecked 5

Data from ChEMBL 36 via Core Engine