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Compound Detail

CHEMBL298771

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

Basic Information

ChEMBL ID CHEMBL298771
Phase Preclinical
Structure Type MOL
InChI Key DXGBLRMRXHGUFX-UHFFFAOYSA-N
1
Targets
15
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

263.1
MW (Da)
-0.88
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H15NO7P2
MW 263.12
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.79

Activity Summary

IC50 12 meas. best 6.53
Ki 3 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.32 6.8033 48.2 3
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.53 5.805 298.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 48.2 nM 7.32 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 194.1 nM 6.71 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 298.5 nM 6.53 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 420.0 nM 6.38 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 1079.0 nM 5.97 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 4400.0 nM 5.36 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 4365.16 nM 5.36 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320

Literature References

PubMed DOI Target Context # Activities
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
12166945 10.1021/jm020819i Rattus norvegicus 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
17149863 10.1021/jm060492b Escherichia coli 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t HFF 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
11300872 10.1021/jm0002578 Leishmania donovani 1
11300872 10.1021/jm0002578 Toxoplasma gondii 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine