Compound Detail
CHEMBL2031488
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COc1cccc(C(=O)NC[C@@H]2[C@H](C)CCCN2C(=O)c2nc(C)sc2-c2ccccc2)c1C
Basic Information
| ChEMBL ID | CHEMBL2031488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKKDYYNNMUENSD-VGOFRKELSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.11
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.84 | 6.84 | 145.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
| t1/2 | - | - | Rattus norvegicus |
| t1/2 | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 145.0 | nM | 6.84 | Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibitio... | 22617492 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 145.0 | nM | 6.84 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Liver microsomes | 2 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Orexin/Hypocretin receptor type 1 | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Orexin receptor type 2 | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Unchecked | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Liver | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Plasma | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Brain | 1 |
| 22617492 | 10.1016/j.bmcl.2012.04.122 | Nucleic Acid | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin receptor type 2 | 1 |
| 23891187 | 10.1016/j.bmcl.2013.06.057 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine