Compound Detail
CHEMBL1096473
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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 | CHEMBL1096473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOAIOGDLYUSHV-FTBPSBKWSA-N |
5
Targets
5
Activities
1
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 5 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.82 | 6.82 | 152.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.7 | 6.7 | 198.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.04 | 6.04 | 920.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.94 | 5.94 | 1150.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 152.0 | nM | 6.82 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 20441176 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 198.0 | nM | 6.7 | Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain mem... | 20441176 |
| Kappa-type opioid receptor | Ki | = | 920.0 | nM | 6.04 | Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 c... | 20441176 |
| Mu-type opioid receptor | Ki | = | 1150.0 | nM | 5.94 | Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 ce... | 20441176 |
| Unchecked | Ki | = | 1700.0 | nM | 5.77 | 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 | 2 |
| 20441176 | 10.1021/jm100182p | Delta-type opioid receptor | 1 |
| 20441176 | 10.1021/jm100182p | Mu-type opioid receptor | 1 |
| 20441176 | 10.1021/jm100182p | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine