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Compound Detail

CHEMBL86781

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86781
Phase Preclinical
Structure Type MOL
InChI Key YPQKZSYUHCGNHF-QKXOVSGLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
5.26
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H34O6P2
MW 408.41
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 1.30

Activity Summary

IC50 1 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3815
 IC50 8.24 8.24 5.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase IC50 = 5.7 nM 8.24 Inhibition rat liver microsomal squalene synthase 7629799

Literature References

PubMed DOI Target Context # Activities
7629799 10.1021/jm00014a012 Squalene synthase 3

Data from ChEMBL 36 via Core Engine