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Compound Detail

CHEMBL222185

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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 CHEMBL222185
Phase Preclinical
Structure Type MOL
InChI Key MXESWFWFWQVCFE-IWSPIJDZSA-O
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
-0.71
ALogP
7
HBA
3
HBD
134.6
PSA (Ų)
0.50
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 C11H16N5O4+
MW 282.28
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.69

Activity Summary

Ki 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate kinase
CHEMBL2361
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate kinase Ki = 40000.0 nM 4.4 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