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Compound Detail

CHEMBL2437377

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CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)CC(O)C(C)(C)O3)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2437377
Phase Preclinical
Structure Type MOL
InChI Key FNDSFRGCKATTAY-NQCNTLBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.68
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.72
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 C25H28O5
MW 408.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 2.39

Activity Summary

IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.28 4.28 52200.0 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 = 52200.0 nM 4.28 Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate 24047800

Literature References

PubMed DOI Target Context # Activities
24047800 10.1016/j.bmcl.2013.08.102 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine