Compound Detail
CHEMBL5184352
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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 | CHEMBL5184352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGAOCRUUELSAOE-NUJGCVRESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
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 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human ERG by Ionworks electrophysiology assay | 35231579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35231579 | 10.1016/j.bmcl.2022.128648 | Escherichia coli | 2 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | ADMET | 2 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | HepG2 | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Acinetobacter baumannii | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Klebsiella pneumoniae | 1 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | Pseudomonas aeruginosa | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine