Compound Detail
CHEMBL197149
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CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Basic Information
| ChEMBL ID | CHEMBL197149 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VCHKQAATQKNCAO-IHRRRGAJSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
-0.86
ALogP
5
HBA
4
HBD
150.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.62
Ki 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 CHEMBL3875 | EC50 | 7.62 | 7.62 | 24.0 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL4553 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
| Thyrotropin-releasing hormone receptor CHEMBL4553 | Ki | 6.5 | 6.5 | 320.0 | 1 |
| Thyrotropin-releasing hormone receptor 2 CHEMBL3875 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor 2 | EC50 | = | 24.0 | nM | 7.62 | Signaling (activation) potency for thyrotropin releasing hormone receptor 2 expr... | 16162016 |
| Thyrotropin-releasing hormone receptor | EC50 | = | 290.0 | nM | 6.54 | Signaling (activation) potency for thyrotropin releasing hormone receptor 1 expr... | 16162016 |
| Thyrotropin-releasing hormone receptor | Ki | = | 320.0 | nM | 6.5 | Inhibitory constant against thyrotropin releasing hormone receptor 1 expressed i... | 16162016 |
| Thyrotropin-releasing hormone receptor 2 | Ki | = | 17000.0 | nM | 4.77 | Inhibitory constant against thyrotropin releasing hormone receptor 2 expressed i... | 16162016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16162016 | 10.1021/jm0505462 | Thyrotropin-releasing hormone receptor | 2 |
| 16162016 | 10.1021/jm0505462 | Thyrotropin-releasing hormone receptor 2 | 2 |
| 16162016 | 10.1021/jm0505462 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine