Compound Detail
CHEMBL3933467
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Basic Information
| ChEMBL ID | CHEMBL3933467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NERGNQKZFUFHEN-HXUWFJFHSA-N |
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
2.24
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.7 | 8.48 | 2.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.11 | 6.11 | 784.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 204.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 1250.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 2.0 | nM | 8.7 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 5.5 | nM | 8.26 | Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mi... | 38331429 |
| Orexin receptor type 2 | IC50 | = | 784.0 | nM | 6.11 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin receptor type 2 | IC50 | = | 784.0 | nM | 6.11 | Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mi... | 38331429 |
| Cytochrome P450 3A4 | IC50 | = | 33000.0 | nM | 4.48 | CYP3A4 Inhibition Assay: The CYP3A4 inhibition assay was performed using human l... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38331429 | 10.1021/acs.jmedchem.3c01894 | ADMET | 10 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin/Hypocretin receptor type 1 | 2 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin receptor type 2 | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine