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Compound Detail

CHEMBL313539

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COc1ccc(Cn2cc3c(c2CN2CCOCC2)c(=O)n(C)c(=O)n3CC(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313539
Phase Preclinical
Structure Type MOL
InChI Key DEYAXILXIPPJMM-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
2.05
ALogP
8
HBA
0
HBD
70.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O4
MW 440.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 6.1
Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 Ki 6.5 6.5 315.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat Ki = 315.0 nM 6.5 Binding affinity was measured on jurkat cell membrane using [3H3C] as radioligan... 7629796
Unchecked IC50 = 800.0 nM 6.1 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