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Compound Detail

CHEMBL2046833

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COC(=O)[C@H](C)N[P@]1(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046833
Phase Preclinical
Structure Type MOL
InChI Key GRHPOODIQWNVBT-BIXOVDKWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
-0.36
ALogP
9
HBA
2
HBD
137.9
PSA (Ų)
0.52
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 C13H17FN3O8P
MW 393.26
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.85 5.85 1400.0 1
ADMET
CHEMBL612558
 IC50 4.22 4.22 60700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1400.0 nM 5.85 Cytotoxicity against human A2780 cells after 5 days by MTT assay 22738636
ADMET IC50 = 60700.0 nM 4.22 Cytotoxicity against thymidine kinase-deficient mouse LMTK cells after 5 days by... 22738636

Literature References

PubMed DOI Target Context # Activities
22738636 10.1016/j.bmcl.2012.06.011 A2780 1
22738636 10.1016/j.bmcl.2012.06.011 ADMET 1

Data from ChEMBL 36 via Core Engine