Compound Detail
CHEMBL1256993
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COc1c(N2CC[C@@H](C(C)(C)N)C2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL1256993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CECJUHKZSOSOJJ-SNVBAGLBSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
2.95
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.92 | 6.57 | 120.0 | 2 |
| DNA gyrase CHEMBL3038482 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
| DNA gyrase subunit A CHEMBL4165 | IC50 | 5.54 | 5.3267 | 2900.0 | 3 |
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 120.0 | nM | 6.92 | Inhibition of wild-type Staphylococcus aureus topoisomerase 4-mediated decatenat... | 21425851 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Staphylococcus aureus topoisomerase 4 Ser80Phe mutant-mediated dec... | 21425851 |
| DNA gyrase | IC50 | = | 680.0 | nM | 6.17 | Inhibition of wild-type Staphylococcus aureus DNA gyrase assessed as inhibition ... | 21425851 |
| DNA gyrase subunit A | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of DNA supercoiling activity of wild type Mycobacterium tuberculosis ... | 20516287 |
| DNA gyrase subunit A | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of Staphylococcus aureus DNA gyrase Ser84Leu mutant assessed as inhib... | 21425851 |
| DNA gyrase subunit A | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of DNA supercoiling activitysof Mycobacterium tuberculosis DNA gyrase... | 20516287 |
| DNA gyrase subunit A | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of DNA supercoiling activity of Mycobacterium tuberculosis DNA gyrase... | 20516287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20516287 | 10.1128/aac.00287-10 | Mycobacterium tuberculosis | 21 |
| 21425851 | 10.1021/jm101604v | Staphylococcus aureus | 8 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacterium tuberculosis | 6 |
| 21425851 | 10.1021/jm101604v | Unchecked | 3 |
| 20516287 | 10.1128/aac.00287-10 | DNA gyrase subunit A | 3 |
| 21425851 | 10.1021/jm101604v | DNA gyrase subunit A | 2 |
| 21425851 | 10.1021/jm101604v | DNA gyrase | 2 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacterium avium complex sp. | 2 |
| 20231398 | 10.1128/aac.01603-09 | Mycolicibacterium fortuitum | 2 |
| 20308390 | 10.1128/aac.01520-09 | Nocardia brasiliensis | 2 |
| 21425851 | 10.1021/jm101604v | HEp-2 | 1 |
| 21425851 | 10.1021/jm101604v | Escherichia coli | 1 |
| 20231398 | 10.1128/aac.01603-09 | Staphylococcus aureus | 1 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacterium gordonae | 1 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacterium kansasii | 1 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacteroides abscessus | 1 |
| 20231398 | 10.1128/aac.01603-09 | Mycobacteroides chelonae | 1 |
Data from ChEMBL 36 via Core Engine