Compound Detail
CHEMBL36631
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NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
Basic Information
| ChEMBL ID | CHEMBL36631 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZETOYWKJNIJFCR-KKUMJFAQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
-0.53
ALogP
4
HBA
3
HBD
121.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.96
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor CHEMBL2467 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL2467 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor | EC50 | = | 110.0 | nM | 6.96 | Effective concentration required to activate TRH-R receptor in AtT-20 mouse pitu... | 8648595 |
| Thyrotropin-releasing hormone receptor | Ki | = | 1500.0 | nM | 5.82 | Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells | 8648595 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8648595 | 10.1021/jm960053k | Thyrotropin-releasing hormone receptor | 2 |
Data from ChEMBL 36 via Core Engine