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Compound Detail

CHEMBL87691

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COc1ccc(Cn2cc3c(=O)n(C)c(=O)n(CC(C)C)c3c2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87691
Phase Preclinical
Structure Type MOL
InChI Key QJLCXLDMCNBARJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
2.22
ALogP
7
HBA
0
HBD
67.4
PSA (Ų)
0.67
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 C20H25N3O4
MW 371.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 6.51
Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 7.06 7.06 88.0 1
Unchecked
CHEMBL612545
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 88.0 nM 7.06 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 310.0 nM 6.51 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