Compound Detail
CHEMBL4076997
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Basic Information
| ChEMBL ID | CHEMBL4076997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGILNBOXPOLWSX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
5.08
ALogP
5
HBA
1
HBD
69.7
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 5.29 | 5.29 | 5128.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.19 | 5.19 | 6456.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 5128.61 | nM | 5.29 | Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells... | 32977721 |
| Unchecked | Ki | = | 6456.54 | nM | 5.19 | Displacement of [3H]-EMPA from human orexin 2 receptor expressed in CHO cells in... | 32977721 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28949547 | 10.1021/acs.jmedchem.7b00089 | Plasmodium falciparum | 2 |
| 32977721 | 10.1021/acs.jmedchem.0c00964 | Orexin/Hypocretin receptor type 1 | 2 |
| 32977721 | 10.1021/acs.jmedchem.0c00964 | Unchecked | 2 |
| 28949547 | 10.1021/acs.jmedchem.7b00089 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine