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Compound Detail

CHEMBL2088344

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CC(C)NC(=O)c1ccnc(NC(P(=O)(O)O)P(=O)(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2088344
Phase Preclinical
Structure Type MOL
InChI Key HRVBTHNNRBCOTC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
0.27
ALogP
5
HBA
6
HBD
169.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17N3O7P2
MW 353.21
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 1000.0 nM 6.0 Inhibition of human His6-tagged recombinant FPPS expressed in Escherichia coli B... 22884353

Literature References

PubMed DOI Target Context # Activities
22884353 10.1016/j.bmc.2012.07.019 Farnesyl pyrophosphate synthase 2
22884353 10.1016/j.bmc.2012.07.019 Geranylgeranyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine