Compound Detail
CHEMBL1095521
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O=C(Cc1ccc(Cl)c(Cl)c1)N1C[C@H]2CC[C@@H](N3CCCC3)[C@@H]1CN2Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1095521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOAIOGDLYUSHV-SDUSCBPUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
4.88
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.06
EC50 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 8.7 | nM | 8.06 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 20441176 |
| Kappa-type opioid receptor | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 c... | 20441176 |
| Mu-type opioid receptor | Ki | = | 470.0 | nM | 6.33 | Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 ce... | 20441176 |
| Kappa-type opioid receptor | EC50 | = | 820.0 | nM | 6.09 | Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 ... | 20441176 |
| Unchecked | Ki | = | 3200.0 | nM | 5.5 | Displacement of [3H]ditolylguanidine from sigma2 receptor in rat liver membrane | 20441176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20441176 | 10.1021/jm100182p | Unchecked | 4 |
| 20441176 | 10.1021/jm100182p | Kappa-type opioid receptor | 4 |
| 20441176 | 10.1021/jm100182p | Delta-type opioid receptor | 2 |
| 20441176 | 10.1021/jm100182p | Sigma non-opioid intracellular receptor 1 | 2 |
| 20441176 | 10.1021/jm100182p | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine