Compound Detail
CHEMBL5084804
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COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc(C(F)(F)F)cc4)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5084804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYPVIZDRHBBZPJ-SAABIXHNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.94
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of Mycobacterium abscessus DNA gyrase using pBR322 DNA as substrate m... | 35300094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35300094 | 10.1021/acsmedchemlett.1c00549 | Unchecked | 4 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | Mycobacteroides abscessus | 2 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | No relevant target | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | Mycobacterium avium | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | Staphylococcus aureus | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | A-375 | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | HT-29 | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | MCF7 | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | FaDu | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | NIH3T3 | 1 |
| 35300094 | 10.1021/acsmedchemlett.1c00549 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine