Compound Detail
CHEMBL3422006
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Basic Information
| ChEMBL ID | CHEMBL3422006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FONDHAXAYFJYSI-CQSZACIVSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
4.42
ALogP
6
HBA
0
HBD
63.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.8
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.17 | 4.17 | 67000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 15.85 | nM | 7.8 | Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... | 25738882 |
| Neuromedin-K receptor | Ki | = | 25.12 | nM | 7.6 | Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... | 25738882 |
| Cytochrome P450 2C9 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence o... | 25738882 |
| Cytochrome P450 2C19 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of CYP2C19 (unknown origin) by luciferase reporter assay in presence ... | 25738882 |
| Cytochrome P450 1A2 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence o... | 25738882 |
| Cytochrome P450 2D6 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence o... | 25738882 |
| Cytochrome P450 3A4 | IC50 | = | 67000.0 | nM | 4.17 | Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence o... | 25738882 |
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 |
Data from ChEMBL 36 via Core Engine