Compound Detail
CHEMBL3355573
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N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ncc3c(n2)NC(=O)CO3)CC1
Basic Information
| ChEMBL ID | CHEMBL3355573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIVJTBXDGKAQQI-BPUTZDHNSA-N |
1
Targets
1
Activities
1
Assay Types
15
PK Parameters
20
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.33
ALogP
9
HBA
3
HBD
137.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12000.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 130000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 14800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 20100.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 29900.0 | ng.hr.mL-1 | Mus musculus |
| CL | 46.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 2.0 | % | Rattus norvegicus |
| F | - | % | Canis lupus familiaris |
| Fu | 0.73 | - | Homo sapiens |
| T1/2 | 10.0 | hr | Rattus norvegicus |
| T1/2 | 9.0 | hr | Canis lupus familiaris |
| Vd | 9.0 | L.kg-1 | Rattus norvegicus |
| Vd | 4.0 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Escherichia coli topoisomerase IV ATPase activity | 25155913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25155913 | 10.1016/j.bmc.2014.07.040 | Pseudomonas aeruginosa | 6 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Canis familiaris | 6 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Rattus norvegicus | 5 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Mus musculus | 4 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | NON-PROTEIN TARGET | 4 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | No relevant target | 2 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Escherichia coli | 2 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Unchecked | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Klebsiella pneumoniae | 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 | Sodium-dependent noradrenaline transporter | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | 5-hydroxytryptamine receptor 4 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Sodium-dependent serotonin transporter | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Potassium voltage-gated channel subfamily KQT member 1 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Potassium voltage-gated channel subfamily A member 5 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | A-type voltage-gated potassium channel KCND3 | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Sodium channel protein type 5 subunit alpha | 1 |
| 25155913 | 10.1016/j.bmc.2014.07.040 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
Data from ChEMBL 36 via Core Engine