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Compound Detail

CHEMBL259192

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

Basic Information

ChEMBL ID CHEMBL259192
Phase Preclinical
Structure Type MOL
InChI Key QDLXIUDMSHZYCG-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
0.84
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H21NO6P2
MW 289.21
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.20

Activity Summary

IC50 12 meas. best 6.86
Kd 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl diphosphate synthase
CHEMBL5831
 IC50 6.86 6.8533 137.0 3
Unchecked
CHEMBL612545
 Kd 6.4 6.4 400.0 1
Farnesyl diphosphate synthase
CHEMBL4752
 IC50 6.31 6.31 490.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.08 6.08 840.0 2
Farnesyl synthetase, putative
CHEMBL5833
 IC50 5.87 5.87 1350.0 2
Toxoplasma gondii
CHEMBL612888
 IC50 5.03 5.03 9370.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl diphosphate synthase IC50 = 137.0 nM 6.86 Inhibition of Toxoplasma gondii FPPS 18096393
Farnesyl diphosphate synthase IC50 = 140.0 nM 6.85 Inhibition of Toxoplasma gondii FPPS after 30 mins using [14C]IPP by scintillati... 21419634
Farnesyl diphosphate synthase IC50 = 140.0 nM 6.85 Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m... 31296439
Unchecked Kd = 400.0 nM 6.4 Binding affinity to Trypanosoma cruzi farnesyl diphosphate synthase at 250 uM at... 22715997
Farnesyl diphosphate synthase IC50 = 490.0 nM 6.31 Inhibition of Trypanosoma cruzi FPPS 18096393
Farnesyl diphosphate synthase IC50 = 490.0 nM 6.31 Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillati... 21419634
Farnesyl diphosphate synthase IC50 = 490.0 nM 6.31 Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 m... 31296439
Trypanosoma cruzi IC50 = 840.0 nM 6.08 Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells 18096393
Trypanosoma cruzi IC50 = 840.0 nM 6.08 Antiparasitic activity against Trypanosoma cruzi amastigotes infected in gamma-i... 21419634
Farnesyl synthetase, putative IC50 = 1350.0 nM 5.87 Inhibition of Trypanosoma cruzi SPPS 18096393
Farnesyl synthetase, putative IC50 = 1350.0 nM 5.87 Inhibition of Trypanosoma cruzi SPPS after 30 mins using [14C]IPP by scintillati... 21419634
Toxoplasma gondii IC50 = 9370.0 nM 5.03 Growth inhibition of Toxoplasma gondii tachyzoites in HFF cells 18096393
Toxoplasma gondii IC50 = 9370.0 nM 5.03 Antiparasitic activity against Toxoplasma gondii assessed as growth inhibition 21419634

Literature References

PubMed DOI Target Context # Activities
18096393 10.1016/j.bmc.2007.12.010 Farnesyl diphosphate synthase 2
21419634 10.1016/j.bmc.2011.02.037 Farnesyl diphosphate synthase 2
24300918 10.1016/j.bmc.2013.11.010 Trypanosoma cruzi 2
31296439 10.1016/j.bmc.2019.07.004 Farnesyl diphosphate synthase 2
18096393 10.1016/j.bmc.2007.12.010 Toxoplasma gondii 1
18096393 10.1016/j.bmc.2007.12.010 Trypanosoma cruzi 1
18096393 10.1016/j.bmc.2007.12.010 Farnesyl synthetase, putative 1
21419634 10.1016/j.bmc.2011.02.037 Farnesyl synthetase, putative 1
21419634 10.1016/j.bmc.2011.02.037 Toxoplasma gondii 1
21419634 10.1016/j.bmc.2011.02.037 Trypanosoma cruzi 1
22715997 10.1021/jm300425y Unchecked 1
31296439 10.1016/j.bmc.2019.07.004 Trypanosoma cruzi 1
31296439 10.1016/j.bmc.2019.07.004 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine