Compound Detail
CHEMBL3622335
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Cc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL3622335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYNDBSNHEHAYRO-CQSZACIVSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
3.13
ALogP
7
HBA
0
HBD
80.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.51
IC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 31.0 | nM | 7.51 | Binding affinity to human orexin 1 receptor Ile408-Val mutant expressed in CHO c... | 25613676 |
| Unchecked | IC50 | = | 88.0 | nM | 7.06 | Antagonist activity at human orexin 1 receptor Ile408-Val mutant expressed in CH... | 25613676 |
| Orexin receptor type 2 | Ki | = | 4200.0 | nM | 5.38 | Binding affinity to human orexin 2 receptor expressed in CHO cells after 3 hrs b... | 25613676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Unchecked | 3 |
| 25613676 | 10.1016/j.bmcl.2014.12.081 | Orexin receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine