Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL110971

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110971
Phase Preclinical
Structure Type MOL
InChI Key COHUUYPEYRMWTH-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)
1.74
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H22O7P2
MW 304.22
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.60

Activity Summary

IC50 11 meas. best 5.62
Ki 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 6.23 6.23 590.0 1
HFF
CHEMBL614071
 IC50 5.62 5.395 2380.0 4
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.34 5.205 4540.0 2
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.32 4.32 47700.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.18 4.18 65800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 590.0 nM 6.23 Binding affinity towards Trypanosoma cruzi farnesyl pyrophosphate synthase (TcFP... 12951099
HFF IC50 = 2380.0 nM 5.62 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
HFF IC50 = 3300.0 nM 5.48 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
Farnesyl pyrophosphate synthase IC50 = 4540.0 nM 5.34 Inhibitory concentration against Trypanosoma brucei farnesyl pyrophosphate synth... 12951099
HFF IC50 = 5800.0 nM 5.24 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
HFF IC50 = 5800.0 nM 5.24 Inhibitory concentration against the growth of Toxoplasma gondii overexpressing ... 15857119
Farnesyl pyrophosphate synthase IC50 = 8450.0 nM 5.07 Inhibition of Trypanosoma cruzi farnesyl pyrophosphate synthase 12951099
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 47700.0 nM 4.32 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013
Trypanosoma cruzi IC50 = 65800.0 nM 4.18 Inhibitory concentration against Trypanosoma cruzi (amastigotes) 12951099
Trypanosoma cruzi IC50 = 65800.0 nM 4.18 In vitro antiparasitic activity against Trypanosoma cruzi (amastigotes) 11277521

Literature References

PubMed DOI Target Context # Activities
15857119 10.1021/jm040132t HFF 4
12951099 10.1016/s0960-894x(03)00663-2 Farnesyl pyrophosphate synthase 3
17149863 10.1021/jm060492b Escherichia coli 3
12951099 10.1016/s0960-894x(03)00663-2 Trypanosoma cruzi 2
11277521 10.1016/s0960-894x(01)00057-9 Trypanosoma cruzi 2
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
18789701 10.1016/j.bmc.2008.08.047 Unchecked 2
16162013 10.1021/jm058220g KB 1

Data from ChEMBL 36 via Core Engine