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Compound Detail

CHEMBL3087935

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CC(C)Oc1ccc(-c2cc3c(NC(P(=O)(O)O)P(=O)(O)O)ncnc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087935
Phase Preclinical
Structure Type MOL
InChI Key QNLZGVQZBSCPCU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
3.20
ALogP
7
HBA
5
HBD
162.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O7P2S
MW 459.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... 23998921

Literature References

PubMed DOI Target Context # Activities
23998921 10.1021/jm400946f Farnesyl pyrophosphate synthase 2
23998921 10.1021/jm400946f Geranylgeranyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine