Compound Detail
CHEMBL5182200
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COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CS4)c2n1
Basic Information
| ChEMBL ID | CHEMBL5182200 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWDCVIJLQIDCBY-ULQDDVLXSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
2.38
ALogP
10
HBA
2
HBD
127.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 6.98 | 6.98 | 105.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 277.0 | mL.min-1.g-1 | Mus musculus |
| CL | 267.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.09 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena... | 35231579 |
| DNA gyrase | IC50 | = | 105.0 | nM | 6.98 | Inhibition of Escherichia coli DNA gyrase supercoiling activity | 35231579 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | 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 | 4 |
| 35231579 | 10.1016/j.bmcl.2022.128648 | ADMET | 3 |
| 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 | 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 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine