Compound Detail
CHEMBL3707331
ROLAPITANT 💊 Approved Drug
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💊 Approved Drug
C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3707331 |
| Name | ROLAPITANT |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | FIVSJYGQAIEMOC-ZGNKEGEESA-N |
| Therapeutic | ✓ Yes |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names
3
Indications
Molecular Properties
500.5
MW (Da)
5.73
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.52
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2015 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Nausea Nausea Postoperative Nausea and Vomiting
ATC Classification
A04AD14
rolapitant
Level 1: ALIMENTARY TRACT AND METABOLISM
Level 2: ANTIEMETICS AND ANTINAUSEANTS
Activity Summary
IC50 2 meas. best 4.71
Ki 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.71 | 4.71 | 19630.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 0.66 | nM | 9.18 | Antagonist activity at NK1 receptor (unknown origin) assessed as inhibition of s... | - |
| SARS-CoV-2 | IC50 | = | 19630.0 | nM | 4.71 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 19630.0 | nM | 4.71 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5058564 | U2OS | 7 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 6 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
Data from ChEMBL 36 via Core Engine