Compound Detail
CHEMBL3897627
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O=C(O)C(Cc1ccccc1)N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)Nc1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL3897627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNYRICYSVMQDDM-UFXYQILXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.92
ALogP
5
HBA
3
HBD
96.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor CHEMBL4553 | Ki | 7.65 | 7.65 | 22.4 | 1 |
| Thyrotropin-releasing hormone-degrading ectoenzyme CHEMBL3886123 | Ki | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thyrotropin-releasing hormone receptor | Ki | = | 22.39 | nM | 7.65 | Displacement of [3H]-3MeHis-TRH from TRH receptor in Sprague-Dawley rat cortical... | - |
| Thyrotropin-releasing hormone-degrading ectoenzyme | Ki | = | 8000.0 | nM | 5.1 | Competitive inhibition of TRH-DE (unknown origin) | - |
Data from ChEMBL 36 via Core Engine