Compound Detail
CHEMBL1160603
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Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1160603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJQFIHYTCPKUTK-JXOAFFINSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.2
MW (Da)
-1.45
ALogP
7
HBA
4
HBD
151.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | Ki | 4.37 | 4.37 | 43000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | Ki | = | 43000.0 | nM | 4.37 | Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacteri... | 12941330 |
| Thymidylate kinase | Ki | = | 43000.0 | nM | 4.37 | Compound was tested for binding affinity against Mycobacterium tuberculosis thym... | 12217356 |
| Thymidylate kinase | Ki | = | 43000.0 | nM | 4.37 | Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assa... | 15566289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566289 | 10.1021/jm040847w | Thymidylate kinase | 2 |
| 12941330 | 10.1016/s0960-894x(03)00643-7 | Thymidylate kinase | 1 |
| 12217356 | 10.1016/s0960-894x(02)00551-6 | Thymidylate kinase | 1 |
| 15566289 | 10.1021/jm040847w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine