Compound Detail
CHEMBL3422012
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Basic Information
| ChEMBL ID | CHEMBL3422012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSHIUOSPXKCYNW-UHFFFAOYSA-N |
7
Targets
19
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.09
ALogP
7
HBA
0
HBD
63.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 7.1
Ki 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.1 | 7.0867 | 79.4 | 3 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.1 | 7.0825 | 79.4 | 8 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Transcriptional regulator ERG CHEMBL1293191 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.58 | 4.5767 | 26000.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25738882 | 10.1021/jm5017413 | Neuromedin-K receptor | 2 |
| 25738882 | 10.1021/jm5017413 | No relevant target | 2 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 3A4 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2D6 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2C9 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 2C19 | 1 |
| 25738882 | 10.1021/jm5017413 | Cytochrome P450 1A2 | 1 |
| 25738882 | 10.1021/jm5017413 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine