Compound Detail
CHEMBL4562769
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CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3[nH]c(=O)ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4562769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRHYOTTVIVGLGM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
6.01
ALogP
4
HBA
3
HBD
80.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.78
EC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 7.51 | 7.51 | 30.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | Ki | = | 1.67 | nM | 8.78 | Displacement of [3H]RTX from recombinant human TRPV1 expressed in CHO cells incu... | 31472474 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 30.6 | nM | 7.51 | Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed a... | 31472474 |
| Mu-type opioid receptor | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells i... | 31472474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31472474 | 10.1016/j.ejmech.2019.111634 | Transient receptor potential cation channel subfamily V member 1 | 3 |
| 31472474 | 10.1016/j.ejmech.2019.111634 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine