Compound Detail
CHEMBL206253
NETUPITANT 💊 Approved Drug
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💊 Approved Drug
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL206253 |
| Name | NETUPITANT |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | WAXQNWCZJDTGBU-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names
2
Indications
1
Mechanisms
Molecular Properties
578.6
MW (Da)
6.79
ALogP
4
HBA
0
HBD
39.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2014 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Neurokinin 1 receptor antagonist | ANTAGONIST | Substance-P receptor | ✓ | ✓ |
Indications
Postoperative Nausea and Vomiting Neoplasms
Activity Summary
IC50 1 meas. best 9.02
Ki 1 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 9.02 | 9.02 | 0.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.95 | nM | 9.02 | Antagonist activity at NK1 receptor (unknown origin) | 24075145 |
| Substance-P receptor | Ki | = | 0.95 | nM | 9.02 | Displacement of [3H]-labeled substance P from cloned human NK1 receptor expresse... | 16332435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5058564 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5058564 | U2OS | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine