Compound Detail
CHEMBL390942
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CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
Basic Information
| ChEMBL ID | CHEMBL390942 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UMBWWQUDQBOTPC-KKUMJFAQSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
-0.92
ALogP
6
HBA
3
HBD
139.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.55
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 CHEMBL3875 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL1810 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL1810 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Thyrotropin-releasing hormone receptor 2 CHEMBL3875 | Ki | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 2.8 | nM | 8.55 | Agonist activity at TRHR2 expressed in HEK293EM cells assessed as activation pot... | 17035026 |
| Thyrotropin-releasing hormone receptor | Ki | = | 11.0 | nM | 7.96 | Displacement of [3H]N(1)-Me-His-TRH from TRHR1 | 17035026 |
| Thyrotropin-releasing hormone receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at TRHR1 expressed in HEK293EM cells assessed as activation pot... | 17035026 |
| Thyrotropin-releasing hormone receptor 2 | Ki | = | 34.0 | nM | 7.47 | Displacement of [3H]N(1)-Me-His-TRH from TRHR2 | 17035026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17035026 | 10.1016/j.bmc.2006.09.045 | Thyrotropin-releasing hormone receptor | 2 |
| 17035026 | 10.1016/j.bmc.2006.09.045 | Thyrotropin-releasing hormone receptor 2 | 2 |
| 17035026 | 10.1016/j.bmc.2006.09.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine