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Compound Detail

CHEMBL221894

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Cc1cn([C@@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221894
Phase Preclinical
Structure Type MOL
InChI Key SZDHPCIIVLDJJD-HLTSFMKQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
0.05
ALogP
6
HBA
2
HBD
133.1
PSA (Ų)
0.46
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 C11H15N5O4
MW 281.27
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.75

Activity Summary

Ki 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.54 4.54 29000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 29000.0 nM 4.54 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