Compound Detail
CHEMBL442482
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CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[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 | CHEMBL442482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJKZEZXKTGTYGI-WKFRAXOPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
965.7
MW (Da)
7.12
ALogP
14
HBA
2
HBD
172.0
PSA (Ų)
0.20
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor CHEMBL1855 | Ki | 8.12 | 8.12 | 7.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gonadotropin-releasing hormone receptor | Ki | = | 7.586 | nM | 8.12 | Binding affinity against human luteinizing releasing hormone receptor cloned in ... | 15006412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Gonadotropin-releasing hormone receptor | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Staphylococcus aureus | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Staphylococcus epidermidis | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Micrococcus luteus | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Enterococcus faecium | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Streptococcus equinus | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Streptococcus agalactiae | 1 |
| 15006412 | 10.1016/j.bmcl.2003.12.059 | Streptococcus pyogenes | 1 |
Data from ChEMBL 36 via Core Engine