Compound Detail
CHEMBL3608681
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Basic Information
| ChEMBL ID | CHEMBL3608681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAIWJHRYFVPEML-SECBINFHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.46
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 10000.0 | nM | 5.0 | Binding affinity to human recombinant NK3R by radioligand binding assay | 26191358 |
| Neuromedin-K receptor | IC50 | = | 15848.93 | nM | 4.8 | Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... | 26191358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Neuromedin-K receptor | 2 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Cytochrome P450 3A4 | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | No relevant target | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Cytochrome P450 2D6 | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Cytochrome P450 2C9 | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Cytochrome P450 2C19 | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Cytochrome P450 1A2 | 1 |
| 26191358 | 10.1021/acsmedchemlett.5b00117 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine