Compound Detail
CHEMBL1981990
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CCN(CC)c1ccc(/C=C2\CCC(/C=N/NC(=O)c3ccc(=O)n(C)c3)=C2N2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1981990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMLXHMAYCCRLRY-UKCKPQGZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.41
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.9
EC50 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | EC50 | 5.29 | 5.29 | 5190.0 | 1 |
| Insulin-degrading enzyme CHEMBL1293287 | IC50 | 4.9 | 4.9 | 12484.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.78 | 4.78 | 16557.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | EC50 | = | 5190.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ago... | - |
| Insulin-degrading enzyme | IC50 | = | 12484.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high... | - |
| Unchecked | IC50 | = | 16557.0 | nM | 4.78 | PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... | - |
Data from ChEMBL 36 via Core Engine