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Compound Detail

CHEMBL67986

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CCN(C)CCCOP(=O)(O)OP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67986
Phase Preclinical
Structure Type MOL
InChI Key SVYTUSJNSQHMMG-LCAIAVFMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
5.34
ALogP
5
HBA
3
HBD
116.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H39NO7P2
MW 467.48
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 1.17

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 370.0 nM 6.43 Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... 12014956

Literature References

PubMed DOI Target Context # Activities
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine