Compound Detail
CHEMBL3967891
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Basic Information
| ChEMBL ID | CHEMBL3967891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEHKZEGBEPJMSR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
4.72
ALogP
3
HBA
1
HBD
31.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL6059 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 13800.0 | nM | 4.86 | Inhibition of Mycobacterium smegmatis 155 6His-tagged DNA gyrase B catalytic dom... | 27371925 |
| Unchecked | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Mycobacterium tuberculosis DNA gyrase subunit A2B2 supercoiling ac... | 27371925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27371925 | 10.1016/j.ejmech.2016.06.042 | DNA gyrase subunit B | 1 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | Unchecked | 1 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | NON-PROTEIN TARGET | 1 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine