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Compound Detail

CHEMBL98080

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CC(C)c1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98080
Phase Preclinical
Structure Type MOL
InChI Key JICXOXOYMQTVDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.2
MW (Da)
1.32
ALogP
5
HBA
5
HBD
140.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H14N2O6P2S
MW 316.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.2 6.2 632.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 632.41 nM 6.2 Negative logarithm of inhibitory concentration against bone resorption 12825934

Literature References

PubMed DOI Target Context # Activities
12825934 10.1021/jm030054u Farnesyl pyrophosphate synthase 2
12166945 10.1021/jm020819i Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine