Compound Detail
CHEMBL1276666
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Basic Information
| ChEMBL ID | CHEMBL1276666 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGNHXBIHPUPVIZ-SNVBAGLBSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.60
ALogP
7
HBA
1
HBD
82.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| DNA gyrase subunit A CHEMBL1858 | IC50 | 5.62 | 5.4067 | 2400.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.55 | 5.2033 | 2800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase | 20404126 |
| DNA gyrase subunit A | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S... | 20404126 |
| Unchecked | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase | 20404126 |
| DNA gyrase subunit A | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C... | 20404126 |
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of DNA decatenation activity of Staphylococcus aureus DNA topoisomera... | 20404126 |
| DNA gyrase subunit A | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W... | 20404126 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of DNA decatenation activity of Escherichia coli DNA topoisomerase 4 | 20404126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20404126 | 10.1128/aac.00190-10 | Unchecked | 13 |
| 20404126 | 10.1128/aac.00190-10 | DNA gyrase subunit A | 6 |
| 20404126 | 10.1128/aac.00190-10 | Escherichia coli | 1 |
| 20404126 | 10.1128/aac.00190-10 | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine