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Compound Detail

CHEMBL331432

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CC(=O)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331432
Phase Preclinical
Structure Type MOL
InChI Key CYJMTWYUYDQXJF-XYJRDEOASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
1.65
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H23NO2
MW 225.33
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 1.49

Activity Summary

IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lanosterol synthase
CHEMBL3262
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lanosterol synthase IC50 = 50000.0 nM 4.3 Inhibitory activity against Oxidosqualene-lanosterol cyclase enzyme obtained fro... 1404239

Literature References

PubMed DOI Target Context # Activities
1404239 10.1021/jm00097a017 Lanosterol synthase 1
1404239 10.1021/jm00097a017 HepG2 1

Data from ChEMBL 36 via Core Engine