Compound Detail
CHEMBL3608686
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Basic Information
| ChEMBL ID | CHEMBL3608686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGCSZFVIPKLGCF-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
2.64
ALogP
7
HBA
0
HBD
76.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.2
Ki 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 6.7 | 6.7 | 199.5 | 1 |
| Neuromedin-K receptor CHEMBL4429 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 199.53 | nM | 6.7 | Binding affinity to human recombinant NK3R by radioligand binding assay | 26191358 |
| Neuromedin-K receptor | IC50 | = | 630.96 | nM | 6.2 | Antagonist activity against human recombinant NK3R expressed in CHO cells by aeq... | 26191358 |
| Cytochrome P450 2C19 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP2C19 (unknown origin) | 26191358 |
| Cytochrome P450 2C9 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C9 (unknown origin) | 26191358 |
| Cytochrome P450 1A2 | IC50 | = | 51000.0 | nM | 4.29 | 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