Compound Detail
CHEMBL3924228
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Cc1ccc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@H]2C)c(-n2nccn2)c1
Basic Information
| ChEMBL ID | CHEMBL3924228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCVGUKJNRFNLDS-WIYYLYMNSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
2.63
ALogP
8
HBA
0
HBD
91.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 9.05 | 9.025 | 0.9 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.5 | 6.455 | 314.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 623.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 0.9 | nM | 9.05 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 1.0 | nM | 9.0 | Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mi... | 38331429 |
| Orexin receptor type 2 | IC50 | = | 314.0 | nM | 6.5 | OX Inhibition Assay: Chinese hamster ovary (CHO) cells expressing the human orex... | - |
| Orexin receptor type 2 | IC50 | = | 386.0 | nM | 6.41 | Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mi... | 38331429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin/Hypocretin receptor type 1 | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin receptor type 2 | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Unchecked | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine