Compound Detail
CHEMBL3949206
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Basic Information
| ChEMBL ID | CHEMBL3949206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXNYQBSJQVMSRD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
400.9
MW (Da)
4.55
ALogP
3
HBA
1
HBD
31.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL6059 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1240.66 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1354.69 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 18759.93 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 19283.49 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7251.0 | nM | Rattus norvegicus |
| F | 71.17 | % | Rattus norvegicus |
| T1/2 | 2.04 | hr | Rattus norvegicus |
| Tmax | 2.2 | hr | Rattus norvegicus |
| Vd | 0.99 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Mycobacterium smegmatis 155 6His-tagged DNA gyrase B catalytic dom... | 27371925 |
| Unchecked | IC50 | = | 2700.0 | nM | 5.57 | 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 | ADMET | 10 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | Molecular identity unknown | 8 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | DNA gyrase subunit B | 2 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | NON-PROTEIN TARGET | 2 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | Unchecked | 1 |
| 27371925 | 10.1016/j.ejmech.2016.06.042 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine