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Compound Detail

CHEMBL299988

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

Basic Information

ChEMBL ID CHEMBL299988
Phase Preclinical
Structure Type MOL
InChI Key LBPHBRVNBKGYTP-UHFFFAOYSA-N
10
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.1
MW (Da)
0.57
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H16O7P2
MW 262.13
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.65

Activity Summary

IC50 22 meas. best 5.71
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.4 6.4 400.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.71 5.61 1940.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.29 5.2567 5100.0 3
Toxoplasma gondii
CHEMBL612888
 IC50 5.04 5.04 9100.0 1
Farnesyl pyrophosphate synthase
CHEMBL3693
 IC50 5.02 5.02 9600.0 1
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.99 4.99 10300.0 1
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 4.28 4.28 53000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.21 4.15 62400.0 3
Trypanosoma brucei
CHEMBL612849
 IC50 4.21 4.21 62400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.16 4.16 70000.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.045 90000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 400.0 nM 6.4 Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFP... 12951099
Farnesyl pyrophosphate synthase IC50 = 1940.0 nM 5.71 Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase 12951099
Farnesyl pyrophosphate synthase IC50 = 3120.0 nM 5.51 Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synth... 12951099
Plasmodium falciparum IC50 = 5100.0 nM 5.29 Inhibition of Plasmodium falciparum 3D7 in erythrocytes 11300872
Plasmodium falciparum IC50 = 5530.0 nM 5.26 In vitro growth inhibition against Plasmodium falciparum 14695831
Plasmodium falciparum IC50 = 6000.0 nM 5.22 Antimicrobial activity against Plasmodium falciparum 20185316
Toxoplasma gondii IC50 = 9100.0 nM 5.04 Antiparasitic activity against Toxoplasma gondii tachyzoites infected in human f... 33522236
Farnesyl pyrophosphate synthase IC50 = 9600.0 nM 5.02 Inhibitory activity against Leishmania major Farnesyl diphosphate synthase 14695831
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 10300.0 nM 4.99 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Geranylgeranyl pyrophosphate synthase IC50 = 53000.0 nM 4.28 Inhibitory activity against the human recombinant geranylgeranyl diphosphate syn... 12014956
Trypanosoma brucei rhodesiense IC50 = 62400.0 nM 4.21 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei IC50 = 62400.0 nM 4.21 Inhibition of Trypanosoma rhodesiense (strain STIB900) was determined using bloo... 11300872
Trypanosoma brucei rhodesiense IC50 = 63095.73 nM 4.2 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Trypanosoma cruzi IC50 = 70000.0 nM 4.16 In vitro antiparasitic activity against Trypanosoma cruzi (amastigotes) 11277521
Unchecked IC50 = 90000.0 nM 4.05 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 91201.08 nM 4.04 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Trypanosoma brucei rhodesiense IC50 = 92000.0 nM 4.04 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 bloodstrea... 33522236

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
12951099 10.1016/s0960-894x(03)00663-2 Trypanosoma cruzi 3
12951099 10.1016/s0960-894x(03)00663-2 Farnesyl pyrophosphate synthase 3
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 3
12086478 10.1021/jm0102809 Trypanosoma brucei rhodesiense 2
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
14695831 10.1021/jm030084x ADMET 2
33522236 10.1021/acs.jmedchem.0c01292 Plasmodium falciparum 1
12014956 10.1021/jm010412y Geranylgeranyl pyrophosphate synthase 1
14695831 10.1021/jm030084x Unchecked 1
14695831 10.1021/jm030084x Mus musculus 1
14695831 10.1021/jm030084x Farnesyl pyrophosphate synthase 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1
11300872 10.1021/jm0002578 Plasmodium falciparum 1
11300872 10.1021/jm0002578 Leishmania donovani 1
11300872 10.1021/jm0002578 Trypanosoma cruzi 1
11300872 10.1021/jm0002578 Trypanosoma brucei 1
12086478 10.1021/jm0102809 ADMET 1

Data from ChEMBL 36 via Core Engine