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Compound Detail

CHEMBL71360

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

Basic Information

ChEMBL ID CHEMBL71360
Phase Preclinical
Structure Type MOL
InChI Key OEMBPHBKZPOPBN-NWLVNBMCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
4.95
ALogP
5
HBA
3
HBD
116.5
PSA (Ų)
0.24
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H37NO7P2
MW 453.45
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 1.17

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 140.0 nM 6.85 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