Compound Detail
CHEMBL3408735
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Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3408735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMQPBJQRYACTFV-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
822.9
MW (Da)
3.51
ALogP
7
HBA
7
HBD
207.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.21
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.77 | 8.77 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 6.13 | 6.13 | 734.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.62 | nM | 9.21 | Displacement of [3H]DAMGO from rat brain MOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]DSLET from rat brain DOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | IC50 | = | 2.31 | nM | 8.64 | Activation of DOR in mouse vas deferens | 25544687 |
| Mu-type opioid receptor | IC50 | = | 2.95 | nM | 8.53 | Activation of MOR in guinea pig ileum | 25544687 |
| Substance-P receptor | Ki | = | 734.0 | nM | 6.13 | Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... | 25544687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Substance-P receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Mu-type opioid receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Delta-type opioid receptor | 2 |
| 25544687 | 10.1016/j.ejmech.2014.12.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine