Compound Detail
CHEMBL2151735
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL2151735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIEQJBFSORDBIQ-VSDWSMLSSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
0.28
ALogP
6
HBA
4
HBD
159.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 10.8
IC50 2 meas. best 9.02
Ki 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | EC50 | 10.8 | 10.8 | 0.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Opioid receptors; mu and delta CHEMBL2221343 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.83 | 7.83 | 14.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | EC50 | = | 0.016 | nM | 10.8 | Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhi... | 21978284 |
| Mu-type opioid receptor | IC50 | = | 0.95 | nM | 9.02 | Displacement of [3H]naloxone from MOR in rat brain homogenates by liquid scintil... | 21978284 |
| Delta-type opioid receptor | IC50 | = | 0.95 | nM | 9.02 | Displacement of [3H]deltorphin2 from DOR in rat brain homogenates by liquid scin... | 21978284 |
| Opioid receptors; mu and delta | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at MOR/DOR in in NMRI mouse spinal cord assessed as reduction i... | 21978284 |
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membra... | 21978284 |
| Mu-type opioid receptor | Ki | = | 14.8 | nM | 7.83 | Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membra... | 21978284 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21978284 | 10.1021/jm200894e | Mu-type opioid receptor | 5 |
| 21978284 | 10.1021/jm200894e | Delta-type opioid receptor | 5 |
| 21978284 | 10.1021/jm200894e | Opioid receptors; mu and delta | 4 |
| 21978284 | 10.1021/jm200894e | Unchecked | 2 |
| 21978284 | 10.1021/jm200894e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine