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Compound Detail

CHEMBL261473

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

Basic Information

ChEMBL ID CHEMBL261473
Phase Preclinical
Structure Type MOL
InChI Key WRMHTOUCTOHPIY-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

303.2
MW (Da)
1.23
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H23NO6P2
MW 303.23
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.19

Activity Summary

IC50 8 meas. best 7.24
Kd 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl diphosphate synthase
CHEMBL4752
 IC50 7.24 7.24 58.0 3
Unchecked
CHEMBL612545
 Kd 7.23 7.23 58.8 1
Farnesyl diphosphate synthase
CHEMBL5831
 IC50 7.02 7.02 95.0 3
Farnesyl synthetase, putative
CHEMBL5833
 IC50 5.77 5.77 1690.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl diphosphate synthase IC50 = 58.0 nM 7.24 Inhibition of Trypanosoma cruzi FPPS 18096393
Farnesyl diphosphate synthase IC50 = 58.0 nM 7.24 Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillati... 21419634
Farnesyl diphosphate synthase IC50 = 58.0 nM 7.24 Inhibition of Trypanosoma cruzi FPPS using DMAPP as substrate incubated for 30 m... 31296439
Unchecked Kd = 58.8 nM 7.23 Binding affinity to Trypanosoma cruzi farnesyl diphosphate synthase at 250 uM at... 22715997
Farnesyl diphosphate synthase IC50 = 95.0 nM 7.02 Inhibition of Toxoplasma gondii FPPS 18096393
Farnesyl diphosphate synthase IC50 = 95.0 nM 7.02 Inhibition of Toxoplasma gondii FPPS 24300918
Farnesyl diphosphate synthase IC50 = 95.0 nM 7.02 Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 m... 31296439
Farnesyl synthetase, putative IC50 = 1690.0 nM 5.77 Inhibition of Trypanosoma cruzi SPPS 18096393
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 Growth inhibition of Trypanosoma cruzi amastigotes in rat L6E9 cells 18096393

Literature References

PubMed DOI Target Context # Activities
18096393 10.1016/j.bmc.2007.12.010 Farnesyl diphosphate synthase 2
31296439 10.1016/j.bmc.2019.07.004 Farnesyl diphosphate synthase 2
18036821 10.1016/j.bmc.2007.11.018 Autotaxin 1
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 diphosphate synthase 1
22715997 10.1021/jm300425y Unchecked 1
24300918 10.1016/j.bmc.2013.11.010 Farnesyl diphosphate synthase 1
31296439 10.1016/j.bmc.2019.07.004 Trypanosoma cruzi 1
31296439 10.1016/j.bmc.2019.07.004 Toxoplasma gondii 1
37871407 10.1016/j.ejmech.2023.115885 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine