Compound Detail
CHEMBL4437013
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Basic Information
| ChEMBL ID | CHEMBL4437013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEOUREZPAIWERV-FGZHOGPDSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
4.72
ALogP
4
HBA
0
HBD
32.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium voltage-gated channel subfamily A member 5 CHEMBL4306 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Potassium voltage-gated channel subfamily E member 1 CHEMBL4872 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 23.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.7 | mL.min-1.kg-1 | Canis lupus familiaris |
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 | = | 3200.0 | nM | 5.5 | Inhibition of recombinant human Kv1.5 expressed in CHO cells by IonWork high-thr... | 30879840 |
| Cytochrome P450 2D6 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of CYP2D6 (unknown origin) | 30879840 |
| Potassium voltage-gated channel subfamily E member 1 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of IKs (unknown origin) | 30879840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30879840 | 10.1016/j.bmcl.2019.03.006 | ADMET | 6 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Potassium voltage-gated channel subfamily A member 5 | 2 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | No relevant target | 1 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Cytochrome P450 2D6 | 1 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Potassium voltage-gated channel subfamily E member 1 | 1 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30879840 | 10.1016/j.bmcl.2019.03.006 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine