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Compound Detail

CHEMBL414849

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Nc1ccccc1CC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414849
Phase Preclinical
Structure Type MOL
InChI Key VJXYJONFUZXZJZ-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

297.1
MW (Da)
-0.19
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H13NO7P2
MW 297.14
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.16

Activity Summary

IC50 9 meas. best 7.67
Ki 2 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 8.47 7.83 3.4 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 7.67 7.05 21.6 2
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 5.68 5.68 2100.0 1
Dictyostelium discoideum
CHEMBL612373
 IC50 4.75 4.75 18000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.41 38000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 3.4 nM 8.47 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 21.6 nM 7.67 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 64.6 nM 7.19 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 370.7 nM 6.43 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Dictyostelium discoideum IC50 = 18000.0 nM 4.75 Antimicrobial activity against Dictyostelium discoideum 18590315
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701
Unchecked IC50 = 39810.72 nM 4.4 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701

Literature References

PubMed DOI Target Context # Activities
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
18789701 10.1016/j.bmc.2008.08.047 Unchecked 3
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 1
18327899 10.1021/jm7015733 Rattus norvegicus 1
18789701 10.1016/j.bmc.2008.08.047 MCF7 1
18789701 10.1016/j.bmc.2008.08.047 SF-268 1
18789701 10.1016/j.bmc.2008.08.047 NCI-H460 1
18590315 10.1021/jm7015792 Farnesyl pyrophosphate synthase 1
18590315 10.1021/jm7015792 Dictyostelium discoideum 1

Data from ChEMBL 36 via Core Engine