Compound Detail
CHEMBL246321
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CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL246321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMMQJXFGOBKVCU-LJAQVGFWSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
4.86
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.7
Ki 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor CHEMBL1854 | Ki | 9.51 | 9.51 | 0.3 | 1 |
| Lutropin-choriogonadotropic hormone receptor CHEMBL1854 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor | Ki | = | 0.311 | nM | 9.51 | Displacement of [125I]hCG from LH receptor | 17321742 |
| Lutropin-choriogonadotropic hormone receptor | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at human LH receptor expressed in CHO cells assessed as product... | 17321742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17321742 | 10.1016/j.bmcl.2006.12.062 | Lutropin-choriogonadotropic hormone receptor | 5 |
| 17321742 | 10.1016/j.bmcl.2006.12.062 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine