Compound Detail
CHEMBL2165062
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Basic Information
| ChEMBL ID | CHEMBL2165062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEYRFRYGJGGXBD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
11
PK Parameters
19
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.29
ALogP
8
HBA
1
HBD
92.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.41 | 4.3767 | 39000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2600.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 370.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 127.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 72.0 | % | Canis lupus familiaris |
| F | 31.0 | % | Rattus norvegicus |
| Fu | 0.28 | - | Homo sapiens |
| T1/2 | 8.4 | hr | Canis lupus familiaris |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Vd | 8.0 | L.kg-1 | Canis lupus familiaris |
| Vd | 21.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.2 | nM | 8.49 | Inhibition of Escherichia coli DNA topoisomerase 4 subunit ParC/DNA topoisomeras... | 22779424 |
| DNA gyrase subunit A/DNA gyrase subunit B | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase holoenzyme-mediated su... | 24809953 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 39000.0 | nM | 4.41 | Displacement of [3H]-astemizole from human ERG expressed in HEK293 cells after 6... | 22779424 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of human ERG by Ionworks assay | 22779424 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of human ERG by patch clamp electrophysiological analysis | 24809953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22779424 | 10.1021/jm300690s | Canis familiaris | 5 |
| 22779424 | 10.1021/jm300690s | Rattus norvegicus | 5 |
| 24809953 | 10.1021/jm500432n | Caco-2 | 2 |
| 22779424 | 10.1021/jm300690s | No relevant target | 2 |
| 22779424 | 10.1021/jm300690s | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 22779424 | 10.1021/jm300690s | Hepatocyte | 1 |
| 22779424 | 10.1021/jm300690s | ADMET | 1 |
| 22779424 | 10.1021/jm300690s | Unchecked | 1 |
| 22779424 | 10.1021/jm300690s | Plasma | 1 |
| 22779424 | 10.1021/jm300690s | Escherichia coli | 1 |
| 22779424 | 10.1021/jm300690s | Pseudomonas aeruginosa | 1 |
| 22779424 | 10.1021/jm300690s | Streptococcus pneumoniae | 1 |
| 22779424 | 10.1021/jm300690s | Staphylococcus aureus | 1 |
| 24809953 | 10.1021/jm500432n | Mycobacterium tuberculosis | 1 |
| 24809953 | 10.1021/jm500432n | DNA gyrase subunit A/DNA gyrase subunit B | 1 |
| 24809953 | 10.1021/jm500432n | DNA gyrase subunit B | 1 |
| 24809953 | 10.1021/jm500432n | No relevant target | 1 |
| 24809953 | 10.1021/jm500432n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22779424 | 10.1021/jm300690s | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine