Compound Detail
CHEMBL2042163
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COCC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)[C@@H](c2cc3ccccc3n2C)n2nc(C(F)(F)F)cc2N1
Basic Information
| ChEMBL ID | CHEMBL2042163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHQFMMJRYPCUAC-UQBPGWFLSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
4.97
ALogP
8
HBA
1
HBD
90.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| A-type voltage-gated potassium channel KCND3 CHEMBL1964 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 47.0 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| F | 31.0 | % | Canis lupus familiaris |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 2.5 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human KV1.5 ion channel expressed in mouse L929 cells by whole cel... | 22409629 |
| A-type voltage-gated potassium channel KCND3 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of KV4.3 ion channel | 22409629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22409629 | 10.1021/jm201386u | Oryctolagus cuniculus | 4 |
| 22409629 | 10.1021/jm201386u | Canis familiaris | 4 |
| 22409629 | 10.1021/jm201386u | Unchecked | 4 |
| 22409629 | 10.1021/jm201386u | Rattus norvegicus | 4 |
| 22409629 | 10.1021/jm201386u | Plasma | 4 |
| 22409629 | 10.1021/jm201386u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 22409629 | 10.1021/jm201386u | Potassium voltage-gated channel subfamily A member 5 | 1 |
| 22409629 | 10.1021/jm201386u | A-type voltage-gated potassium channel KCND3 | 1 |
Data from ChEMBL 36 via Core Engine