Compound Detail
CHEMBL2031493
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Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL2031493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOCDYUJINMSGRS-OXQOHEQNSA-N |
2
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
5.61
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.4 | 8.28 | 4.0 | 3 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.35 | 6.35 | 447.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 4.0 | nM | 8.4 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibitio... | 22617492 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 6.0 | nM | 8.22 | Binding affinity to orexin receptor 1 (unknown origin) | 23891187 |
| Orexin receptor type 2 | IC50 | = | 447.0 | nM | 6.35 | Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibitio... | 22617492 |
| Orexin receptor type 2 | IC50 | = | 447.0 | nM | 6.35 | Binding affinity to orexin receptor 2 (unknown origin) | 23891187 |
| Orexin receptor type 2 | IC50 | = | 450.0 | nM | 6.35 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
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 | 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