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Compound Detail

CHEMBL3142952

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COC(CI)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142952
Phase Preclinical
Structure Type MOL
InChI Key GOBHCHXDANJDHX-NKSXPTFNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

412.2
MW (Da)
-0.70
ALogP
7
HBA
3
HBD
113.8
PSA (Ų)
0.44
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 C12H17IN2O6
MW 412.18
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.90

Activity Summary

Ki 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 35000.0 nM 4.46 Inhibition constant was determined for the facilitated transport of [3N]-thymidi... 2299637

Literature References

PubMed DOI Target Context # Activities
2299637 10.1021/jm00164a039 Vero 1
2299637 10.1021/jm00164a039 L1210 1
2299637 10.1021/jm00164a039 Mus musculus 1
2299637 10.1021/jm00164a039 P388 1
2299637 10.1021/jm00164a039 Unchecked 1
11585457 10.1021/jm010226s Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine