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Compound Detail

CHEMBL4072263

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COc1cc(C)c(F)cc1-c1cc2c(NC(Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072263
Phase Preclinical
Structure Type MOL
InChI Key GWMPCPVNWSSCSG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
5.11
ALogP
6
HBA
3
HBD
104.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N3O4PS
MW 491.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 870.0 nM 6.06 Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escheric... 28208018

Literature References

PubMed DOI Target Context # Activities
28208018 10.1021/acs.jmedchem.6b01888 Farnesyl pyrophosphate synthase 2

Data from ChEMBL 36 via Core Engine