Compound Detail
CHEMBL1995997
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Basic Information
| ChEMBL ID | CHEMBL1995997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJDPJPVBZDKEQV-OVCLIPMQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.83
ALogP
4
HBA
1
HBD
53.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 5.63 | 5.35 | 2357.0 | 2 |
| CHO-K1 CHEMBL614031 | IC50 | 4.33 | 4.33 | 46826.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 2357.0 | nM | 5.63 | PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 8437.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| CHO-K1 | IC50 | = | 46826.0 | nM | 4.33 | PUBCHEM_BIOASSAY: Counterscreen for antagonists of the orexin 1 receptor (OX1R; ... | - |
Data from ChEMBL 36 via Core Engine