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Compound Detail

CHEMBL17073

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O=C(O)C1C2C[C@H](COC(=O)C3C[C@H]3c3ccccc3)[C@@H](O2)C1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17073
Phase Preclinical
Structure Type MOL
InChI Key DIHLFUKYPVVYEW-XBEWRAPXSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
1.52
ALogP
5
HBA
2
HBD
110.1
PSA (Ų)
0.74
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 C19H20O7
MW 360.36
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.50

Activity Summary

IC50 2 meas. best 5.4
Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.17 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 500.0 nM 6.3 Selectivity for interaction at Serine/threonine protein phosphatase 2B (PP2B) 11881984
Unchecked IC50 = 4000.0 nM 5.4 Exogenous inhibition of Serine/threonine protein phosphatase 1 (PP1) 11881984
Unchecked IC50 = 11500.0 nM 4.94 Exogenous inhibition concentration of Serine/threonine protein phosphatase 2B (P... 11881984

Literature References

PubMed DOI Target Context # Activities
11881984 10.1021/jm010066k Unchecked 3

Data from ChEMBL 36 via Core Engine