Compound Detail
CHEMBL449771
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Basic Information
| ChEMBL ID | CHEMBL449771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQLOSGIEXNOVDH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.2
MW (Da)
2.53
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | Ki | 4.47 | 4.425 | 34000.0 | 2 |
| Thymidylate kinase CHEMBL4388 | Ki | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | Ki | = | 34000.0 | nM | 4.47 | Inhibition of Mycobacterium tuberculosis recombinant TMPK | 18467107 |
| Thymidylate kinase | Ki | = | 42000.0 | nM | 4.38 | Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by p... | - |
| Thymidylate kinase | Ki | = | 92000.0 | nM | 4.04 | Inhibition of human TMPK | 18467107 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18467107 | 10.1016/j.bmc.2008.04.045 | Thymidylate kinase | 2 |
| 18467107 | 10.1016/j.bmc.2008.04.045 | Unchecked | 1 |
| 18467107 | 10.1016/j.bmc.2008.04.045 | Vero | 1 |
| 18467107 | 10.1016/j.bmc.2008.04.045 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine