Compound Detail
CHEMBL3422004
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Basic Information
| ChEMBL ID | CHEMBL3422004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEIDLEQRGTVNQJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
391.3
MW (Da)
3.15
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Ki 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 6.4 | 6.4 | 398.1 | 1 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 6.4 | 6.26 | 398.1 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 398.11 | nM | 6.4 | Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as... | 25738882 |
| Neuromedin-K receptor | Ki | = | 398.11 | nM | 6.4 | Displacement of [3H]-SB222200 from recombinant human NK3R expressed in CHO cell ... | 25738882 |
| Neuromedin-K receptor | Ki | = | 750.0 | nM | 6.12 | 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of t... | - |
| Cytochrome P450 1A2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of CYP1A2 (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 | 1 |
| 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