Compound Detail
CHEMBL3596372
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Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL3596372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBQJOEBDBGIZOL-QCXVOOQVSA-N |
| Parent Compound | CHEMBL3598214 |
| Active Moiety | CHEMBL3598214 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
3.79
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.42 | 7.42 | 37.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 37.8 | nM | 7.42 | Displacement of [3H]DPDPE from human DOR expressed in CHO cells | 26048798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Delta-type opioid receptor | 3 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Unchecked | 2 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Mu-type opioid receptor | 1 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine