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Compound Detail

CHEMBL2057532

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C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057532
Phase Preclinical
Structure Type MOL
InChI Key PTDFAUZEBYQPMA-GAJNKVMBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

520.2
MW (Da)
-0.63
ALogP
13
HBA
7
HBD
266.2
PSA (Ų)
0.21
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N4O13P3
MW 520.22
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.25

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
NS5
CHEMBL4523952
 IC50 5.05 5.05 8920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Inhibition of Hepatitis C virus NS5B polymerase 22770556
NS5 IC50 = 8920.0 nM 5.05 Inhibition of Zika virus RNA-dependent RNA polymerase activity 34274831

Literature References

PubMed DOI Target Context # Activities
22770556 10.1016/j.bmc.2012.05.067 Unchecked 1
34274831 10.1016/j.ejmech.2021.113698 NS5 1

Data from ChEMBL 36 via Core Engine