Compound Detail
CHEMBL2313969
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CCCc1nn(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c(=S)n1-c1cccc(I)c1
Basic Information
| ChEMBL ID | CHEMBL2313969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVJMTNFNGYSTBI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
688.6
MW (Da)
5.23
ALogP
9
HBA
1
HBD
88.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 6280.0 | nM | 5.2 | Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophore... | 25951434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Staphylococcus aureus | 4 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Proteus mirabilis | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Pseudomonas aeruginosa | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Escherichia coli | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Micrococcus luteus | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Bacillus cereus | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Bacillus subtilis | 1 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Staphylococcus epidermidis | 1 |
| 25951434 | 10.1016/j.ejmech.2015.04.058 | DNA gyrase | 1 |
| 25951434 | 10.1016/j.ejmech.2015.04.058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine