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Compound Detail

CHEMBL240772

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O=C(O)C(Cl)(Cc1cccnc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240772
Phase Preclinical
Structure Type MOL
InChI Key ULUFUWRRBLDBBB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

265.6
MW (Da)
0.82
ALogP
3
HBA
3
HBD
107.7
PSA (Ų)
0.55
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 C8H9ClNO5P
MW 265.59
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.29

Activity Summary

IC50 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 5000.0 nM 5.3 Reduction of viability of mouse J744 cells after 48 hrs 17975902
Unchecked IC50 = 16400.0 nM 4.79 Inhibition of RGGT 17975902
Unchecked IC50 = 16400.0 nM 4.79 Inhibition of rat RabGGTase using [3H]GGPP by scintillation counting 25530833

Literature References

PubMed DOI Target Context # Activities
17975902 10.1021/jm0702884 Unchecked 3
17975902 10.1021/jm0702884 Farnesyl pyrophosphate synthase 1
17975902 10.1021/jm0702884 ADMET 1
25530833 10.1039/c2md20299a Unchecked 1

Data from ChEMBL 36 via Core Engine