Compound Detail
CHEMBL5201228
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COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
Basic Information
| ChEMBL ID | CHEMBL5201228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGAOCRUUELSAOE-BQFCYCMXSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
1.67
ALogP
10
HBA
2
HBD
136.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 264.0 | mL.min-1.g-1 | Mus musculus |
| CL | 110.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.15 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena... | 35231579 |
| DNA gyrase | IC50 | = | 55.0 | nM | 7.26 | Inhibition of Escherichia coli DNA gyrase supercoiling activity | 35231579 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ERG by Ionworks electrophysiology assay | 35231579 |
| DNA topoisomerase 2-alpha | IC50 | = | 14400.0 | nM | 4.84 | Inhibition of human topoisomerase 2 assessed as reduction in decatenation | 35231579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35231579 | 10.1016/j.bmcl.2022.128648 | Acinetobacter baumannii | 10 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Escherichia coli | 5 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | ADMET | 5 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Klebsiella pneumoniae | 2 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Pseudomonas aeruginosa | 2 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | No relevant target | 2 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | DNA gyrase | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Unchecked | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | HepG2 | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Staphylococcus aureus | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Enterobacter cloacae | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine