Compound Detail
CHEMBL1800159
RELUGOLIX 💊 Approved Drug
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💊 Approved Drug
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
Basic Information
| ChEMBL ID | CHEMBL1800159 |
| Name | RELUGOLIX |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | AOMXMOCNKJTRQP-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
4
Targets
15
Activities
2
Assay Types
17
PK Parameters
14
Publications
4
Known Names
9
Indications
1
Mechanisms
Molecular Properties
623.6
MW (Da)
3.75
ALogP
11
HBA
2
HBD
132.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2019 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor antagonist | ANTAGONIST | Gonadotropin-releasing hormone receptor | ✓ | ✓ |
Indications
Neoplasms Prostatic Neoplasms Prostatic Neoplasms Prostatic Neoplasms Endometriosis Leiomyoma Pain Prostatic Neoplasms, Castration-Resistant Hypogonadism
ATC Classification
L02BX04
relugolix
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ENDOCRINE THERAPY
Activity Summary
IC50 13 meas. best 10.1
Kd 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | IC50 | 10.1 | 9.1271 | 0.1 | 7 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | IC50 | 9.49 | 9.49 | 0.3 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.48 | 6.7533 | 0.3 | 3 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Kd | 9.43 | 9.255 | 0.4 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 90.1 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 533.1 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 145.99 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 211.98 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.22 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 78.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 25.66 | nM | Macaca fascicularis |
| Cmax | 180.87 | nM | Macaca fascicularis |
| Cmax | 35.3 | nM | Rattus norvegicus |
| Cmax | 543.6 | nM | Rattus norvegicus |
| F | 5.7 | % | Rattus norvegicus |
| T1/2 | 3.88 | hr | Rattus norvegicus |
| T1/2 | 3.64 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Macaca fascicularis |
| Tmax | 2.0 | hr | Macaca fascicularis |
| Tmax | 0.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35998545 | 10.1016/j.ejmech.2022.114679 | ADMET | 18 |
| 21657270 | 10.1021/jm200216q | Cynomolgus monkey | 12 |
| 21657270 | 10.1021/jm200216q | Gonadotropin-releasing hormone receptor | 9 |
| 21657270 | 10.1021/jm200216q | Unchecked | 5 |
| 32960053 | 10.1021/acs.jmedchem.0c01076 | Gonadotropin-releasing hormone receptor | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 35998545 | 10.1016/j.ejmech.2022.114679 | Gonadotropin-releasing hormone receptor | 2 |
| 21657270 | 10.1021/jm200216q | No relevant target | 1 |
| 21657270 | 10.1021/jm200216q | Cytochrome P450 3A4 | 1 |
| 21657270 | 10.1021/jm200216q | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 35998545 | 10.1016/j.ejmech.2022.114679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35998545 | 10.1016/j.ejmech.2022.114679 | Rattus norvegicus | 1 |
| 35998545 | 10.1016/j.ejmech.2022.114679 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine