Compound Detail
CHEMBL4238919
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Basic Information
| ChEMBL ID | CHEMBL4238919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRRYWYLIRTYXGI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
1.75
ALogP
8
HBA
4
HBD
138.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 8.3 | 7.95 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Mycobacterium tuberculosis DNA gyrase activity | 30122228 |
| DNA gyrase subunit A/DNA gyrase subunit B | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Mycobacterium tuberculosis DNA gyrase ATPase activity | 30122228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Mycobacterium tuberculosis | 4 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | DNA gyrase subunit A/DNA gyrase subunit B | 2 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Enterococcus faecalis | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Staphylococcus aureus | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Unchecked | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | HepG2 | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Staphylococcus epidermidis | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Streptococcus pneumoniae | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Haemophilus influenzae | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Pseudomonas aeruginosa | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Acinetobacter baumannii | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Mycolicibacterium smegmatis | 1 |
| 30122228 | 10.1016/j.bmcl.2018.05.049 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine