Compound Detail
CHEMBL2031487
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL2031487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZHYQAVNBVKWNS-FGZHOGPDSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.88
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.1 | 8.075 | 8.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.4 | 7.4 | 40.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 3.0 | 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 | = | 8.0 | nM | 8.1 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 9.0 | nM | 8.05 | Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibitio... | 22617492 |
| Orexin receptor type 2 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at OX2 receptor expressed in CHO cells assessed as inhibitio... | 22617492 |
| Orexin receptor type 2 | IC50 | = | 40.0 | nM | 7.4 | 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 |
Data from ChEMBL 36 via Core Engine