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Compound Detail

CHEMBL4530054

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C[C@H]1CC[C@]2(C)C(CCCC2(C)C)[C@]1(C)c1cc(O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530054
Phase Preclinical
Structure Type MOL
InChI Key OQAVXRJRDPHBFF-GVCJGPNSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
5.62
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32O2
MW 316.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.06

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleoside diphosphate phosphatase ENTPD5
CHEMBL4523151
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleoside diphosphate phosphatase ENTPD5 IC50 = 30000.0 nM 4.52 Inhibition of human recombinant ENTPD5 expressed in insect cells assessed as red... -

Data from ChEMBL 36 via Core Engine