Compound Detail
CHEMBL1160994
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Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL1160994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBJFKTLXEOJJBT-IWSPIJDZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
361.2
MW (Da)
0.17
ALogP
7
HBA
3
HBD
179.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | Ki | 5.0 | 4.9467 | 10000.0 | 3 |
| Thymidine kinase, cytosolic CHEMBL2883 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | Ki | = | 10000.0 | nM | 5.0 | Inhibition of Mycobacterium tuberculosis thymidine monophosphate kinase | 23314046 |
| Thymidylate kinase | Ki | = | 12000.0 | nM | 4.92 | In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tubercu... | 12930144 |
| Thymidylate kinase | Ki | = | 12000.0 | nM | 4.92 | Inhibition of recombinant Mycobacterium tuberculosis TMPK overexpressed in Esche... | 36459759 |
| Thymidine kinase, cytosolic | Ki | = | 32000.0 | nM | 4.5 | In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh) | 12930144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23314046 | 10.1016/j.ejmech.2012.12.012 | Escherichia coli | 2 |
| 12930144 | 10.1021/jm021108n | Thymidylate kinase | 1 |
| 12930144 | 10.1021/jm021108n | Thymidine kinase, cytosolic | 1 |
| 12930144 | 10.1021/jm021108n | Unchecked | 1 |
| 23314046 | 10.1016/j.ejmech.2012.12.012 | Thymidylate kinase | 1 |
| 36459759 | 10.1016/j.ejmech.2022.114946 | Thymidylate kinase | 1 |
Data from ChEMBL 36 via Core Engine