Compound Detail
CHEMBL3260835
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Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc(N)c4c(C)csc4n3)CC[C@H]2C)c1
Basic Information
| ChEMBL ID | CHEMBL3260835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLMHHQJUBHBUPE-MRXNPFEDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.21
ALogP
9
HBA
1
HBD
106.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO ce... | 24704030 |
| Orexin receptor type 2 | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO ce... | 24704030 |
| Orexin receptor type 2 | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed a... | 24704030 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 53.0 | nM | 7.28 | 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