Compound Detail
CHEMBL1160596
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Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1160596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOECYGFZFFYWPU-JXOAFFINSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
337.2
MW (Da)
-2.46
ALogP
8
HBA
5
HBD
177.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | Ki | 4.57 | 4.4967 | 27000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | Ki | = | 27000.0 | nM | 4.57 | In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tubercu... | 12930144 |
| Thymidylate kinase | Ki | = | 27000.0 | nM | 4.57 | Compound was tested for binding affinity against Mycobacterium tuberculosis thym... | 12217356 |
| Thymidylate kinase | Ki | = | 45000.0 | nM | 4.35 | Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacteri... | 12941330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941330 | 10.1016/s0960-894x(03)00643-7 | Thymidylate kinase | 1 |
| 12930144 | 10.1021/jm021108n | Thymidylate kinase | 1 |
| 12930144 | 10.1021/jm021108n | Thymidine kinase, cytosolic | 1 |
| 12930144 | 10.1021/jm021108n | Unchecked | 1 |
| 12217356 | 10.1016/s0960-894x(02)00551-6 | Thymidylate kinase | 1 |
Data from ChEMBL 36 via Core Engine