Compound Detail
CHEMBL3739711
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Basic Information
| ChEMBL ID | CHEMBL3739711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATCMNCWZQLATOI-FQEVSTJZSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
5.29
ALogP
5
HBA
0
HBD
51.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 8.51 | 8.51 | 3.1 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.46 | 8.46 | 3.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 338.0 | 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 receptor type 2 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium... | - |
| Orexin receptor type 2 | IC50 | = | 3.1 | nM | 8.51 | Antagonist activity at human OX2R expressed in CHO cells preincubated for 120 mi... | 38331429 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3.5 | nM | 8.46 | Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mi... | 38331429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00074B | Liver microsome | 2 |
| - | 10.1039/C5MD00074B | Orexin/Hypocretin receptor type 1 | 1 |
| - | 10.1039/C5MD00074B | Orexin receptor type 2 | 1 |
| - | 10.1039/C5MD00074B | Plasma | 1 |
| - | 10.1039/C5MD00074B | Brain | 1 |
| - | 10.1039/C5MD00074B | Cerebrospinal fluid | 1 |
| - | 10.1039/C5MD00074B | ADMET | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin/Hypocretin receptor type 1 | 1 |
| 38331429 | 10.1021/acs.jmedchem.3c01894 | Orexin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine