Compound Detail
CHEMBL2347607
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CNC(=O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL2347607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHRCOGXSJYWCBK-FCHUYYIVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
517.0
MW (Da)
5.91
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Orexin receptor type 2 CHEMBL4792 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 7.52 | 7.515 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Orexin receptor type 2 | IC50 | = | 9.0 | nM | 8.05 | Antagonist activity at human OX2 receptor expressed in CHO cells assessed as inh... | 23434414 |
| Orexin receptor type 2 | IC50 | = | 9.0 | nM | 8.05 | Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition ... | 23719231 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition ... | 23719231 |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 31.0 | nM | 7.51 | Antagonist activity at human OX1 receptor expressed in CHO cells assessed as inh... | 23434414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23434414 | 10.1016/j.bmcl.2013.01.088 | Plasma | 2 |
| 23434414 | 10.1016/j.bmcl.2013.01.088 | Nucleic Acid | 1 |
| 23434414 | 10.1016/j.bmcl.2013.01.088 | Brain | 1 |
| 23434414 | 10.1016/j.bmcl.2013.01.088 | Orexin receptor type 2 | 1 |
| 23434414 | 10.1016/j.bmcl.2013.01.088 | Orexin/Hypocretin receptor type 1 | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Nucleic Acid | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Plasma | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Brain | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Orexin receptor type 2 | 1 |
| 23719231 | 10.1016/j.bmcl.2013.04.071 | Orexin/Hypocretin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine