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Compound Detail

CHEMBL301436

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O=C(O)COc1ccc(CC2=C(c3ccccc3)c3ccccc3C(=O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301436
Phase Preclinical
Structure Type MOL
InChI Key PCTIAHBTEQYRAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.96
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.64
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 C25H18O5
MW 398.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.81 5.81 1540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 1540.0 nM 5.81 Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein di... 12113814

Literature References

PubMed DOI Target Context # Activities
12113814 10.1016/s0960-894x(02)00331-1 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine