Compound Detail
CHEMBL3260824
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)N2CCN(c3ncc4c(C)nn(C)c4n3)CC[C@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL3260824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTNYTXMENRFBHO-MRXNPFEDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.30
ALogP
9
HBA
0
HBD
97.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Orexin receptor type 2 CHEMBL4792 | Ki | 8.43 | 8.43 | 3.7 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO ce... | 24704030 |
| Orexin receptor type 2 | Ki | = | 3.7 | nM | 8.43 | Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO ce... | 24704030 |
| Orexin receptor type 2 | IC50 | = | 85.0 | nM | 7.07 | Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed a... | 24704030 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 119.0 | nM | 6.92 | Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed a... | 24704030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24704030 | 10.1016/j.bmcl.2014.03.052 | Orexin/Hypocretin receptor type 1 | 2 |
| 24704030 | 10.1016/j.bmcl.2014.03.052 | Orexin receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine