Compound Detail
CHEMBL5090595
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CCC(=O)N(CC1(N2CCN(Cc3ccccc3)CC2)CCOC(C)(C)C1)c1cccc(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL5090595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSGWSBURJGGYAE-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.99
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.43
EC50 1 meas. best 8.22
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 123.2 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 6.0 | nM | 8.22 | Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in... | 34236190 |
| Mu-type opioid receptor | Ki | = | 37.0 | nM | 7.43 | Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... | 34236190 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 70.0 | nM | 7.16 | Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in ... | 34236190 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of hERG expressed in CHO cells by whole cell patch clamp assay | 34236190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Mu-type opioid receptor | 3 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Sigma non-opioid intracellular receptor 1 | 1 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34236190 | 10.1021/acs.jmedchem.1c00417 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine