Compound Detail
CHEMBL2369800
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CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)Cc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL2369800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWXJQCMSSRFRAV-MFQROXSTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
977.2
MW (Da)
1.22
ALogP
10
HBA
10
HBD
299.8
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.83
Ki 1 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor CHEMBL2456 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Lutropin-choriogonadotropic hormone receptor CHEMBL2456 | Kd | 7.83 | 7.83 | 14.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lutropin-choriogonadotropic hormone receptor | Ki | = | 9.772 | nM | 8.01 | In vitro binding affinity for Luteinizing hormone releasing hormone receptor fro... | 2552116 |
| Lutropin-choriogonadotropic hormone receptor | Kd | = | 14.79 | nM | 7.83 | In vivo inhibition of leutenising hormone in rats. | 2552116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2552116 | 10.1021/jm00130a019 | Lutropin-choriogonadotropic hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine