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Compound Detail

CHEMBL562970

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CCCCCc1c2c(cc(OC)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562970
Phase Preclinical
Structure Type MOL
InChI Key AEUQAVWUFNFORZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
5.92
ALogP
8
HBA
0
HBD
97.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O8
MW 484.55
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.88

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.13 5.13 7420.0 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 = 7420.0 nM 5.13 Inhibition of PTP1B 19362837

Literature References

PubMed DOI Target Context # Activities
19362837 10.1016/j.bmcl.2009.03.108 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine