Compound Detail
CHEMBL3408520
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3408520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYBRMXDKXYPGRK-DSPMFFIESA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
835.9
MW (Da)
3.97
ALogP
7
HBA
6
HBD
200.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.43
IC50 2 meas. best 8.97
Kd 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.69 | 8.69 | 2.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.46 | 7.46 | 34.7 | 1 |
| Substance-P receptor CHEMBL249 | Kd | 6.27 | 6.27 | 537.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.37 | nM | 9.43 | Displacement of [3H]DAMGO from rat brain MOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | Ki | = | 0.55 | nM | 9.26 | Displacement of [3H]DSLET from rat brain DOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | IC50 | = | 1.06 | nM | 8.97 | Activation of DOR in mouse vas deferens | 25544687 |
| Mu-type opioid receptor | IC50 | = | 2.03 | nM | 8.69 | Activation of MOR in guinea pig ileum | 25544687 |
| Substance-P receptor | Ki | = | 34.7 | nM | 7.46 | Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... | 25544687 |
| Substance-P receptor | Kd | = | 537.03 | nM | 6.27 | Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence... | 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