Compound Detail
CHEMBL3408518
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)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 | CHEMBL3408518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVPJBYZIHCWVQP-DSPMFFIESA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
834.9
MW (Da)
3.78
ALogP
7
HBA
7
HBD
207.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
IC50 2 meas. best 8.21
Kd 1 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.22 | 7.22 | 59.7 | 1 |
| Substance-P receptor CHEMBL249 | Kd | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.08 | nM | 10.1 | Displacement of [3H]DAMGO from rat brain MOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | Ki | = | 2.14 | nM | 8.67 | Displacement of [3H]DSLET from rat brain DOR after 2 hrs | 25544687 |
| Delta-type opioid receptor | IC50 | = | 6.2 | nM | 8.21 | Activation of DOR in mouse vas deferens | 25544687 |
| Mu-type opioid receptor | IC50 | = | 11.3 | nM | 7.95 | Activation of MOR in guinea pig ileum | 25544687 |
| Substance-P receptor | Ki | = | 59.7 | nM | 7.22 | Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... | 25544687 |
| Substance-P receptor | Kd | = | 912.01 | nM | 6.04 | 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