Compound Detail
CHEMBL429949
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CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
Basic Information
| ChEMBL ID | CHEMBL429949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTVMFQNCOSGPQH-FDVVEZPQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
908.5
MW (Da)
6.64
ALogP
14
HBA
1
HBD
179.9
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 5.248 | nM | 8.28 | In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) re... | 14971889 |
| Gonadotropin-releasing hormone receptor | Ki | = | 48.98 | nM | 7.31 | In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) ... | 14971889 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971889 | 10.1021/jm030418i | Gonadotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine