Compound Detail
CHEMBL5829488
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Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL5829488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTHFQWHOCBTIND-OXQOHEQNSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.34
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 8.52 | 8.335 | 3.0 | 2 |
| Orexin receptor type 2 CHEMBL4792 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin/Hypocretin receptor type 1 | IC50 | = | 3.0 | nM | 8.52 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 7.0 | nM | 8.15 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
| Orexin receptor type 2 | IC50 | = | 2300.0 | nM | 5.64 | Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CH... | - |
Data from ChEMBL 36 via Core Engine