Compound Detail
CHEMBL1200490
CETRORELIX 💊 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
Basic Information
| ChEMBL ID | CHEMBL1200490 |
| Name | CETRORELIX |
| Phase | Approved |
| Structure Type | BOTH |
| InChI Key | SBNPWPIBESPSIF-MHWMIDJBSA-N |
| Therapeutic | ✓ Yes |
2
Targets
5
Activities
3
Assay Types
4
PK Parameters
20
Publications
2
Known Names
5
Indications
Molecular Properties
1431.1
MW (Da)
Drug Information
| Molecule Type | Protein |
| First Approval | 1999 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Infertility Ovarian Hyperstimulation Syndrome Prostatic Hyperplasia Arthritis, Rheumatoid Endometriosis
ATC Classification
H01CC02
cetrorelix
Level 1: SYSTEMIC HORMONAL PREPARATIONS, EXCL. SEX HORMONES AND INSULINS
Level 2: PITUITARY AND HYPOTHALAMIC HORMONES AND ANALOGUES
Activity Summary
EC50 2 meas. best 6.21
Kd 2 meas. best 9.87
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Kd | 9.87 | 9.385 | 0.1 | 2 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | EC50 | 6.21 | 6.15 | 616.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.2 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.14 | - | Homo sapiens |
| MRT | 5.4 | hr | Homo sapiens |
| T1/2 | 12.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11462984 | 10.1021/jm0003900 | Rattus norvegicus | 5 |
| 32960053 | 10.1021/acs.jmedchem.0c01076 | Gonadotropin-releasing hormone receptor | 5 |
| 18426954 | 10.1124/dmd.108.020479 | ADMET | 4 |
| 37468498 | 10.1038/s41467-023-40064-9 | Thromboxane A2 receptor | 2 |
| 11462984 | 10.1021/jm0003900 | Gonadotropin-releasing hormone receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Prostaglandin G/H synthase 1 | 2 |
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | D(1A) dopamine receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent dopamine transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Estrogen receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Acetylcholinesterase | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent noradrenaline transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Sodium-dependent serotonin transporter | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | Mu-type opioid receptor | 1 |
| 32960053 | 10.1021/acs.jmedchem.0c01076 | Rattus norvegicus | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 1A | 1 |
| 37468498 | 10.1038/s41467-023-40064-9 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
Data from ChEMBL 36 via Core Engine