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Compound Detail

CHEMBL222483

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Cc1cn([C@@H]2O[C@H](CO)[C@H]3CNC(=O)O[C@H]32)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222483
Phase Preclinical
Structure Type MOL
InChI Key OFGVKXRZOCNVEJ-FDDDBJFASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
-1.54
ALogP
7
HBA
3
HBD
122.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N3O6
MW 297.27
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.94

Activity Summary

Ki 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 13500.0 nM 4.87 Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assa... 15566289

Literature References

PubMed DOI Target Context # Activities
15566289 10.1021/jm040847w Thymidylate kinase 2
15566289 10.1021/jm040847w Unchecked 1

Data from ChEMBL 36 via Core Engine