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Compound Detail

CHEMBL54131

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CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54131
Phase Preclinical
Structure Type MOL
InChI Key UPZUEKHPLGSOBV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.80
ALogP
5
HBA
1
HBD
89.5
PSA (Ų)
0.67
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 C21H19NO5
MW 365.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 6.5 6.5 320.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 320.0 nM 6.5 In vitro inhibition of human T-cell proliferation 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 600.0 nM 6.22 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112

Literature References

PubMed DOI Target Context # Activities
11356112 10.1021/jm000447i T-cell 2
11356112 10.1021/jm000447i Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine