Compound Detail
CHEMBL4081574
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NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](NCc3cn(Cc4ccc(CN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)cc4)nn3)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4081574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJVFCRBBGZPLQX-HEGCDMIBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
999.1
MW (Da)
-4.01
ALogP
23
HBA
12
HBD
365.1
PSA (Ų)
0.05
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.34 | 2600.0 | 2 |
| Escherichia coli CHEMBL354 | IC50 | 4.97 | 4.97 | 10690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of Escherichia coli DNA gyrase using relaxed pBR322 DNA as substrate ... | 28343755 |
| Unchecked | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of Escherichia coli topoisomerase 4 using supercoiled pBR322 DNA as s... | 28343755 |
| Escherichia coli | IC50 | = | 10690.0 | nM | 4.97 | Inhibition of protein translation in Escherichia coli S30 cell extract using cir... | 28343755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28343755 | 10.1016/j.bmc.2017.02.068 | Escherichia coli | 16 |
| 28343755 | 10.1016/j.bmc.2017.02.068 | Unchecked | 2 |
| 28343755 | 10.1016/j.bmc.2017.02.068 | Bacillus subtilis | 1 |
| 28343755 | 10.1016/j.bmc.2017.02.068 | Staphylococcus epidermidis | 1 |
| 28343755 | 10.1016/j.bmc.2017.02.068 | Bacillus spizizenii | 1 |
Data from ChEMBL 36 via Core Engine