Compound Detail
CHEMBL266609
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CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
Basic Information
| ChEMBL ID | CHEMBL266609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVMPRXGFXMXJRH-WKOTZWELSA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
904.5
MW (Da)
-1.05
ALogP
10
HBA
10
HBD
337.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.36
EC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.12 | 7.12 | 75.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.28 | 5.28 | 5200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 400.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | Ki | = | 44.0 | nM | 7.36 | Binding affinity for opioid receptor like type, human Opioid receptor like 1 exp... | 12431062 |
| Mu-type opioid receptor | Ki | = | 75.0 | nM | 7.12 | Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed ... | 12431062 |
| Kappa-type opioid receptor | Ki | = | 190.0 | nM | 6.72 | Binding affinity for opioid receptor type, human Opioid receptor kappa 1 express... | 12431062 |
| Mu-type opioid receptor | EC50 | = | 1400.0 | nM | 5.85 | Stimulation of [35S]GTP-gamma-S, binding using COS-human Opioid receptor mu 1 me... | 12431062 |
| Delta-type opioid receptor | Ki | = | 5200.0 | nM | 5.28 | Binding affinity for opioid receptor type, human Opioid receptor delta 1 express... | 12431062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12431062 | 10.1021/jm020078l | Kappa-type opioid receptor | 5 |
| 12431062 | 10.1021/jm020078l | Mu-type opioid receptor | 3 |
| 12431062 | 10.1021/jm020078l | Nociceptin receptor | 2 |
| 12431062 | 10.1021/jm020078l | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine