Compound Detail
CHEMBL2151247
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CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL2151247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTZJLWFULMKGIZ-BDSZUSOGSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
671.8
MW (Da)
-0.38
ALogP
10
HBA
6
HBD
187.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.49
IC50 1 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.49 | 9.3 | 0.3 | 2 |
| Opioid receptors; mu and delta CHEMBL2221343 | Ki | 8.38 | 8.085 | 4.2 | 2 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.51 | 7.51 | 30.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.04 | 7.04 | 92.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.3236 | nM | 9.49 | Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells | 23585918 |
| Mu-type opioid receptor | Ki | = | 0.78 | nM | 9.11 | Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated ... | 27720326 |
| Opioid receptors; mu and delta | Ki | = | 4.169 | nM | 8.38 | Displacement of [3H]-DAMGO from mouse MOR/DOR expressed in HEK293 cells | 23585918 |
| Opioid receptors; mu and delta | Ki | = | 16.22 | nM | 7.79 | Displacement of [3H]-DPDPE from mouse MOR/DOR expressed in HEK293 cells | 23585918 |
| Delta-type opioid receptor | Ki | = | 30.9 | nM | 7.51 | Displacement of [3H]-DPDPE from mouse DOR expressed in HEK293 cells | 23585918 |
| Mu-type opioid receptor | IC50 | = | 92.1 | nM | 7.04 | Antagonist activity at human MOR transfected in CHO cells co-transfected with Gq... | 27720326 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23585918 | 10.1021/ml300083p | Opioid receptors; mu and delta | 2 |
| 27720326 | 10.1016/j.bmc.2016.09.059 | Mu-type opioid receptor | 2 |
| 23585918 | 10.1021/ml300083p | Delta-type opioid receptor | 1 |
| 23585918 | 10.1021/ml300083p | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine