Compound Detail
CHEMBL111918
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O=C(O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
Basic Information
| ChEMBL ID | CHEMBL111918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBXZCUHXTQVAEZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.9
MW (Da)
2.93
ALogP
7
HBA
1
HBD
108.8
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 6.13 | 6.13 | 735.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.18 | 5.18 | 6570.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 735.0 | nM | 6.13 | Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand | 11585443 |
| Mu-type opioid receptor | IC50 | = | 735.0 | nM | 6.13 | Binding affinity against mu opiate receptor | 11585444 |
| Kappa-type opioid receptor | IC50 | = | 6570.0 | nM | 5.18 | Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... | 11585443 |
| Kappa-type opioid receptor | IC50 | = | 6570.0 | nM | 5.18 | Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... | 11585444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585443 | 10.1021/jm010877o | No relevant target | 2 |
| 11585443 | 10.1021/jm010877o | Mu-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Kappa-type opioid receptor | 1 |
| 11585443 | 10.1021/jm010877o | Delta-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Mu-type opioid receptor | 1 |
| 11585444 | 10.1021/jm010878g | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine