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Compound Detail

CHEMBL465049

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

Basic Information

ChEMBL ID CHEMBL465049
Phase Preclinical
Structure Type MOL
InChI Key YBKLTEMZFJRBLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
3.50
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O10
MW 450.44
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.51

Activity Summary

IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene monooxygenase
CHEMBL4241
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene monooxygenase IC50 = 7900.0 nM 5.1 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