Compound Detail
CHEMBL3235252
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
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](/C=C\c3ccc(F)cn3)CC[C@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL3235252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCHBSRUTSLBOQU-BHEAHUASSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
4.06
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.38
Ki 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 6.87 | 6.87 | 135.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.38 | 6.38 | 417.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.15 | 6.15 | 706.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | Ki | = | 28.0 | nM | 7.55 | Binding affinity to human OX2 receptor in cell membrane by in vitro radioligand ... | 24630562 |
| Orexin/Hypocretin receptor type 1 | Ki | = | 135.0 | nM | 6.87 | Binding affinity to human OX1 receptor in cell membrane by in vitro radioligand ... | 24630562 |
| Orexin receptor type 2 | IC50 | = | 417.0 | nM | 6.38 | Antagonist activity at human OX2 receptor assessed as Ca2+ flux by FLIPR assay | 24630562 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 706.0 | nM | 6.15 | Antagonist activity at human OX1 receptor assessed as Ca2+ flux by FLIPR assay | 24630562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24630562 | 10.1016/j.bmcl.2014.02.026 | Orexin receptor type 2 | 2 |
| 24630562 | 10.1016/j.bmcl.2014.02.026 | Orexin/Hypocretin receptor type 1 | 2 |
Data from ChEMBL 36 via Core Engine