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Compound Detail

CHEMBL494896

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CCCCCCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494896
Phase Preclinical
Structure Type MOL
InChI Key FQYMJTHEUPKDPQ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.52
ALogP
3
HBA
4
HBD
118.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H35NO6P2
MW 387.39
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.5 6.48 316.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 316.23 nM 6.5 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762
Geranylgeranyl pyrophosphate synthase IC50 = 350.0 nM 6.46 Inhibition of human recombinant geranylgeranyl diphosphate synthase 18800762

Literature References

PubMed DOI Target Context # Activities
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2

Data from ChEMBL 36 via Core Engine