Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4085285

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(F)cc1-c1cc2c(NC(Cc3cccc(F)c3)P(=O)(O)O)ncnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085285
Phase Preclinical
Structure Type MOL
InChI Key XTTMCFOWFGAVIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
4.80
ALogP
6
HBA
3
HBD
104.6
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 C21H18F2N3O4PS
MW 477.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.15

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 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