Compound Detail
CHEMBL1276697
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Basic Information
| ChEMBL ID | CHEMBL1276697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMLLJNBOXSQGNB-SNVBAGLBSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
1.44
ALogP
7
HBA
1
HBD
82.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.96 | 4.64 | 11000.0 | 2 |
| DNA gyrase subunit A CHEMBL1858 | IC50 | 4.72 | 4.4667 | 19000.0 | 3 |
| DNA gyrase CHEMBL3038482 | IC50 | 4.44 | 4.44 | 36500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase | 20404126 |
| DNA gyrase subunit A | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA A67S... | 20404126 |
| DNA gyrase subunit A | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C... | 20404126 |
| DNA gyrase | IC50 | = | 36500.0 | nM | 4.44 | Inhibition of DNA supercoiling activity of Staphylococcus aureus DNA gyrase | 20404126 |
| Unchecked | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of DNA decatenation activity of Staphylococcus aureus DNA topoisomera... | 20404126 |
| DNA gyrase subunit A | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA S83W... | 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 | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine