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Compound Detail

CHEMBL4648370

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CC1=C(C(=O)O)C(C)(C)C[C@H](O)[C@@H]1O

Basic Information

ChEMBL ID CHEMBL4648370
Phase Preclinical
Structure Type MOL
InChI Key PATFKHPVQLTOPB-POYBYMJQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
0.54
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H16O4
MW 200.23
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 2.25

Activity Summary

EC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NRK-52E
CHEMBL4483282
EC50 6.84 6.84 145.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NRK-52E EC50 = 145.7 nM 6.84 Cytoprotective activity against LPS-induced NRK-52E cells assessed as reduction ... 32141747

Literature References

PubMed DOI Target Context # Activities
32141747 10.1021/acs.jnatprod.9b01119 NRK-52E 1

Data from ChEMBL 36 via Core Engine