Compound Detail
CHEMBL3608683
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Basic Information
| ChEMBL ID | CHEMBL3608683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCDLSNHPAIHNNG-LLVKDONJSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.81
ALogP
7
HBA
0
HBD
89.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.4
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 7.6 | 7.6 | 25.1 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 7.4 | 7.4 | 39.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 25.12 | nM | 7.6 | Binding affinity to human recombinant NK3R by radioligand binding assay | 26191358 |
| Neuromedin-K receptor | IC50 | = | 39.81 | nM | 7.4 | Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... | 26191358 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human ERG | 26191358 |
| Cytochrome P450 2C19 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of CYP2C19 (unknown origin) | 26191358 |
| Cytochrome P450 2C9 | IC50 | = | 64000.0 | nM | 4.19 | Inhibition of CYP2C9 (unknown origin) | 26191358 |
| Cytochrome P450 1A2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP1A2 (unknown origin) | 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