Compound Detail
CHEMBL2364638
UBROGEPANT 💊 Approved Drug
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💊 Approved Drug
C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL2364638 |
| Name | UBROGEPANT |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | DDOOFTLHJSMHLN-ZQHRPCGSSA-N |
| Therapeutic | ✓ Yes |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
4
Known Names
1
Indications
1
Mechanisms
Molecular Properties
549.5
MW (Da)
3.53
ALogP
5
HBA
2
HBD
104.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2019 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Calcitonin gene-related peptide type 1 receptor antagonist | ANTAGONIST | Calcitonin gene-related peptide type 1 receptor | ✓ | ✓ |
Indications
Migraine Disorders
ATC Classification
N02CD04
ubrogepant
Level 1: NERVOUS SYSTEM
Level 2: ANALGESICS
Activity Summary
Ki 4 meas. best 10.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 CHEMBL2107838 | Ki | 10.17 | 10.17 | 0.1 | 2 |
| Calcitonin gene-related peptide type 1 receptor CHEMBL3798 | Ki | 10.17 | 10.17 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.067 | nM | 10.17 | Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HE... | - |
| Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | Ki | = | 0.067 | nM | 10.17 | Antagonist activity at human CLR/RAMP1 | 32058712 |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.067 | nM | 10.17 | Receptor Functional Assay: Cells were resuspended in DMEM/F12 (Hyclone) suppleme... | - |
| Calcitonin gene-related peptide type 1 receptor | Ki | = | 0.067 | nM | 10.17 | NATIVE RECEPTOR BINDING ASSA: The binding of 125I-CGRP to receptors in SK-N-MC c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32058712 | 10.1021/acs.jmedchem.9b01810 | Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 | 1 |
| 32058712 | 10.1021/acs.jmedchem.9b01810 | ADMET | 1 |
| 32911308 | 10.1016/j.ejmech.2020.112667 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine