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Compound Detail

CHEMBL124796

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O=P(O)(O)C(Sc1ccccn1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124796
Phase Preclinical
Structure Type MOL
InChI Key PTUUKJCOPULGGN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

285.1
MW (Da)
0.81
ALogP
4
HBA
4
HBD
128.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H9NO6P2S
MW 285.15
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.73

Activity Summary

IC50 3 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HFF
CHEMBL614071
 IC50 4.29 4.29 51190.0 1
Unchecked
CHEMBL612545
 IC50 4.17 4.17 67000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HFF IC50 = 51190.0 nM 4.29 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Unchecked IC50 = 67000.0 nM 4.17 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 67608.3 nM 4.17 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309

Literature References

PubMed DOI Target Context # Activities
17149863 10.1021/jm060492b Escherichia coli 3
14711309 10.1021/jm0303709 Unchecked 2
15857119 10.1021/jm040132t HFF 1

Data from ChEMBL 36 via Core Engine