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Compound Detail

CHEMBL98110

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O=P(O)(O)C(Cc1cccnc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98110
Phase Preclinical
Structure Type MOL
InChI Key KZMOFWIRXNQJET-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

267.1
MW (Da)
0.31
ALogP
3
HBA
4
HBD
128.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H11NO6P2
MW 267.11
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.29

Activity Summary

IC50 9 meas. best 7.49
Ki 2 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 8.13 7.795 7.4 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 7.49 7.3 32.6 4
Unchecked
CHEMBL612545
 IC50 5.0 4.99 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 7.4 nM 8.13 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 32.6 nM 7.49 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 33.0 nM 7.48 Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substra... 24911527
Farnesyl pyrophosphate synthase IC50 = 34.2 nM 7.47 Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3) 17975902
Farnesyl pyrophosphate synthase Ki = 34.76 nM 7.46 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 173.4 nM 6.76 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Unchecked IC50 = 10000.0 nM 5.0 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 10471.29 nM 4.98 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309

Literature References

PubMed DOI Target Context # Activities
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 2
17975902 10.1021/jm0702884 Unchecked 2
18800762 10.1021/jm800325y Geranylgeranyl pyrophosphate synthase 2
24911527 10.1021/jm500629e Farnesyl pyrophosphate synthase 2
12086477 10.1021/jm010279+ Rattus norvegicus 1
17975902 10.1021/jm0702884 Farnesyl pyrophosphate synthase 1
17975902 10.1021/jm0702884 ADMET 1
18327899 10.1021/jm7015733 Rattus norvegicus 1
20426416 10.1021/ja909664j 4-hydroxy-3-methylbut-2-enyl diphosphate reductase 1
24911527 10.1021/jm500629e ADMET 1

Data from ChEMBL 36 via Core Engine