Compound Detail
CHEMBL2313964
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O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(-c5cccc(O)c5)n(-c5cccc(I)c5)c4=S)CC3)c(F)cc2c1=O
Basic Information
| ChEMBL ID | CHEMBL2313964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZBIEOIZSMKOMV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
738.6
MW (Da)
5.65
ALogP
10
HBA
2
HBD
108.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 5.01 | 5.01 | 9780.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.11 | 4.11 | 78090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 9780.0 | nM | 5.01 | Inhibition of Escherichia coli DNA gyrase after 1 hr by agarose gel electrophore... | 25951434 |
| Unchecked | IC50 | = | 78090.0 | nM | 4.11 | Inhibition of Escherichia coli DNA topoisomerase 4 using kDNA as substrate after... | 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 | Pseudomonas aeruginosa | 2 |
| 23287058 | 10.1016/j.ejmech.2012.11.040 | Proteus mirabilis | 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