Compound Detail
CHEMBL1760338
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Basic Information
| ChEMBL ID | CHEMBL1760338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEYOMMQLWMIBRN-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
3.70
ALogP
4
HBA
1
HBD
61.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Ki 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Neuromedin-K receptor CHEMBL3154 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Neuromedin-K receptor CHEMBL4429 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity at human recombinant NK3 receptor expressed in CHO cells ass... | 21376585 |
| Neuromedin-K receptor | Ki | = | 250.0 | nM | 6.6 | Binding affinity to rat NK3 receptor | 21376585 |
| Neuromedin-K receptor | Ki | = | 250.0 | nM | 6.6 | Displacement [3H]SB-222200 from of human recombinant NK3 receptor expressed in C... | 21376585 |
| Substance-P receptor | Ki | = | 1800.0 | nM | 5.75 | Binding affinity to human NK1 receptor | 21376585 |
| Cytochrome P450 2D6 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP2D6 | 21376585 |
| Cytochrome P450 2C9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP2C9 | 21376585 |
| Cytochrome P450 3A4 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP3A4 | 21376585 |
| Substance-K receptor | Ki | = | 8000.0 | nM | 5.1 | Binding affinity to human NK2 receptor | 21376585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Neuromedin-K receptor | 3 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Substance-K receptor | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Cytochrome P450 3A4 | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Cytochrome P450 2D6 | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Cytochrome P450 2C9 | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Substance-P receptor | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Liver microsomes | 1 |
| 21376585 | 10.1016/j.bmcl.2011.02.033 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine