Compound Detail
CHEMBL3622337
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COc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL3622337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKRZFDJTWRPNBN-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
2.83
ALogP
8
HBA
0
HBD
89.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 245.0 | nM | 6.61 | Antagonist activity at human orexin 2 receptor expressed in CHO cells assessed a... | 25613676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Orexin receptor type 2 | 1 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine