Compound Detail
CHEMBL2424893
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COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1
Basic Information
| ChEMBL ID | CHEMBL2424893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVDNDLRKUKVCCR-SHTZXODSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.36
ALogP
8
HBA
3
HBD
118.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A CHEMBL2424506 | IC50 | 8.1 | 6.6 | 8.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.81 | 8.0 | 2 |
| DNA gyrase CHEMBL3038482 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A | IC50 | = | 8.0 | nM | 8.1 | Inhibition of quinolone-resistant Staphylococcus aureus A-798 DNA gyrase S84L mu... | 23968485 |
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Inhibition of wild type Escherichia coli ATCC 25922 DNA topoisomerase-4 subunit ... | 23968485 |
| DNA gyrase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of wild type Staphylococcus aureus DNA gyrase subunit 2GyrA/2GyrB ass... | 23968485 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of wild type Escherichia coli ATCC 25922 DNA gyrase subunit 2GyrA/2Gy... | 23968485 |
| Topoisomerase IV | IC50 | = | 125.0 | nM | 6.9 | Inhibition of wild type Staphylococcus aureus ATCC 29213 topoisomerase-4 subunit... | 23968485 |
| DNA gyrase subunit A | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of NXL-101-resistant Staphylococcus aureus DNA gyrase D83N mutant ass... | 23968485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23968485 | 10.1021/jm400963y | Staphylococcus aureus | 3 |
| 23968485 | 10.1021/jm400963y | DNA gyrase subunit A | 2 |
| 23968485 | 10.1021/jm400963y | Unchecked | 2 |
| 23968485 | 10.1021/jm400963y | Pseudomonas aeruginosa | 1 |
| 23968485 | 10.1021/jm400963y | Escherichia coli | 1 |
| 23968485 | 10.1021/jm400963y | Topoisomerase IV | 1 |
| 23968485 | 10.1021/jm400963y | Streptococcus pneumoniae | 1 |
| 23968485 | 10.1021/jm400963y | Enterococcus faecium | 1 |
| 23968485 | 10.1021/jm400963y | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine