Compound Detail
CHEMBL3394233
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N#Cc1c(-c2ccc(C(=O)O)cc2)c2c([nH]c1=O)-c1cccc(-c3cn[nH]c3)c1CC2
Basic Information
| ChEMBL ID | CHEMBL3394233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STALUGJGAYBZIU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
3.77
ALogP
4
HBA
3
HBD
122.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... | 25486447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25486447 | 10.1021/jm5012947 | No relevant target | 1 |
| 25486447 | 10.1021/jm5012947 | Mycobacterium tuberculosis | 1 |
| 25486447 | 10.1021/jm5012947 | Thymidylate kinase | 1 |
Data from ChEMBL 36 via Core Engine