Compound Detail
CHEMBL403588
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)CC)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL403588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOZALXQUIMQHHA-AVTNSMPVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
979.2
MW (Da)
-0.29
ALogP
11
HBA
15
HBD
387.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
32
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.75
IC50 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | EC50 | 7.75 | 7.75 | 17.7 | 1 |
| Nociceptin receptor CHEMBL2014 | IC50 | 7.34 | 7.34 | 45.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | EC50 | = | 17.7 | nM | 7.75 | Activity at human ORL1-Galpha fusion receptor in COS7 cells assessed as stimulat... | 18068993 |
| Nociceptin receptor | IC50 | = | 45.5 | nM | 7.34 | Displacement of [3H]nociceptin from human ORL1-Galpha fusion receptor in COS7 ce... | 18068993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18068993 | 10.1016/j.bmc.2007.11.043 | Nociceptin receptor | 3 |
Data from ChEMBL 36 via Core Engine