Compound Detail
CHEMBL3394250
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CC(C)c1ccc(COc2cccc(-c3cc([S+](C)[O-])c(C#N)c(=O)[nH]3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3394250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZETCXKVUHXHOLJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
4.35
ALogP
4
HBA
1
HBD
88.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Mycobacterium tuberculosis thymidylate kinase activity by pyruvate... | 25486447 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 25486447 | 10.1021/jm5012947 | Mycobacterium tuberculosis | 1 |
| 25486447 | 10.1021/jm5012947 | Thymidylate kinase | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine