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Compound Detail

CHEMBL465724

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CCCCCCOC(=O)c1cc(O)c(O)c(O)c1-c1c(C(=O)OCCCCCC)cc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465724
Phase Preclinical
Structure Type MOL
InChI Key BWHLESPIKLEINO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
5.06
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.12
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34O10
MW 506.55
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.52

Activity Summary

IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene monooxygenase
CHEMBL4241
 IC50 6.03 6.03 930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene monooxygenase IC50 = 930.0 nM 6.03 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216

Literature References

PubMed DOI Target Context # Activities
11520216 10.1021/np010100y Squalene monooxygenase 1

Data from ChEMBL 36 via Core Engine