Compound Detail
CHEMBL1255661
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Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
Basic Information
| ChEMBL ID | CHEMBL1255661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQNOQAMOMUBPHK-FFZCCNEYSA-N |
| Parent Compound | CHEMBL573214 |
| Active Moiety | CHEMBL573214 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
661.8
MW (Da)
3.82
ALogP
8
HBA
5
HBD
121.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.34 | 7.34 | 45.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.143 | nM | 8.67 | PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... | - |
| Mu-type opioid receptor | Ki | = | 9.376 | nM | 8.03 | PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati... | - |
| Delta-type opioid receptor | Ki | = | 45.57 | nM | 7.34 | PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentrati... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | U2OS | 346 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 346 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 346 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine