Compound Detail
CHEMBL3355578
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COc1cnc2ccc(=O)n(C[C@@H](N)[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL3355578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXCSDXBLCTUKEB-GPMSIDNRSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
1.81
ALogP
9
HBA
3
HBD
133.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.09 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.7 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of Escherichia coli topoisomerase 4 | 34998058 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Escherichia coli topoisomerase IV ATPase activity | 25155913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25155913 | 10.1016/j.bmc.2014.07.040 | No relevant target | 2 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Pseudomonas aeruginosa | 2 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Escherichia coli | 2 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | No relevant target | 2 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Unchecked | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Plasma | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Staphylococcus aureus | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Escherichia coli | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Pseudomonas aeruginosa | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Staphylococcus aureus | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Klebsiella pneumoniae | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Unchecked | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine