Compound Detail
CHEMBL5177076
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N#Cc1cnc2ccc(=O)n(CCCN[C@H]3CC[C@H]4[C@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2c1
Basic Information
| ChEMBL ID | CHEMBL5177076 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEEBUHTYKMBMPL-MDKPJZGXSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
1.92
ALogP
10
HBA
2
HBD
151.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.37 | 5.37 | 4240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.g-1 | Mus musculus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.3 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 340.0 | nM | 6.47 | Inhibition of Escherichia coli DNA gyrase supercoiling activity | 35231579 |
| Unchecked | IC50 | = | 4240.0 | nM | 5.37 | Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena... | 35231579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35231579 | 10.1016/j.bmcl.2022.128648 | Escherichia coli | 3 |
| 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