Compound Detail
CHEMBL2103735
CETRORELIX ACETATE 💊 Approved Drug
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💊 Approved Drug
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2103735 |
| Name | CETRORELIX ACETATE |
| Phase | Approved |
| Structure Type | BOTH |
| InChI Key | KFEFLCOCAHJBEA-ANRVCLKPSA-N |
| Therapeutic | ✓ Yes |
| Parent Compound | CHEMBL1200490 |
| Active Moiety | CHEMBL1200490 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
8
Publications
8
Known Names
4
Indications
1
Mechanisms
Molecular Properties
1431.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| First Approval | 1999 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor antagonist | ANTAGONIST | Gonadotropin-releasing hormone receptor | ✓ | ✓ |
Indications
Ovulation Induction Ovulation Inhibition Polycystic Ovary Syndrome Infertility
Activity Summary
IC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bile salt export pump CHEMBL6020 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 536.65 | ng.hr.mL-1 | Homo sapiens |
| AUC | 536.65 | ng.hr.mL-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bile salt export pump | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as... | 23956101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23956101 | 10.1093/toxsci/kft176 | Homo sapiens | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 23956101 | 10.1093/toxsci/kft176 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 3 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 4 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine