Compound Detail
CHEMBL4740880
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Basic Information
| ChEMBL ID | CHEMBL4740880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBZOFTWCMCHMEK-ZDUSSCGKSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
337.9
MW (Da)
5.17
ALogP
3
HBA
1
HBD
27.6
PSA (Ų)
0.78
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.91 | 6.91 | 124.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 1.6 | nM | 8.8 | Binding affinity to human dopamine D1 receptor | 32976928 |
| D(2) dopamine receptor | Ki | = | 124.0 | nM | 6.91 | Binding affinity to human dopamine D2 receptor | 32976928 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human ERG | 32976928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32976928 | 10.1016/j.bmcl.2020.127563 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | 5-hydroxytryptamine receptor 2A | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | ADMET | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | Unchecked | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | D(2) dopamine receptor | 1 |
| 32976928 | 10.1016/j.bmcl.2020.127563 | D(1A) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine