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Compound Detail

CHEMBL294191

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O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294191
Phase Preclinical
Structure Type MOL
InChI Key PHSBWGJKPMTUGF-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
0.17
ALogP
4
HBA
5
HBD
140.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H12N2O6P2
MW 282.13
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.47

Activity Summary

IC50 11 meas. best 6.38
Ki 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.4 7.4 40.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.38 6.38 416.9 2
Unchecked
CHEMBL612545
 IC50 5.0 4.8975 9900.0 4
NCI-H460
CHEMBL396
 IC50 4.9 4.9 12600.0 1
SF-268
CHEMBL613977
 IC50 4.84 4.84 14400.0 1
MCF7
CHEMBL387
 IC50 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 40.0 nM 7.4 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 420.0 nM 6.38 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 416.87 nM 6.38 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 9900.0 nM 5.0 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 10000.0 nM 5.0 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
NCI-H460 IC50 = 12600.0 nM 4.9 Antiproliferative activity against human NCI-H460 cell line by MTT assay 16970405
SF-268 IC50 = 14400.0 nM 4.84 Antiproliferative activity against human SF-268 cell line by MTT assay 16970405
Unchecked IC50 = 16000.0 nM 4.8 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 16218.1 nM 4.79 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
MCF7 IC50 = 22700.0 nM 4.64 Antiproliferative activity against human MCF7 cell line by MTT assay 16970405

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
14695831 10.1021/jm030084x Entamoeba histolytica 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x KB 1
16970405 10.1021/jm060280e MCF7 1
16970405 10.1021/jm060280e NCI-H460 1
16970405 10.1021/jm060280e SF-268 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine