Compound Detail
CHEMBL1795713
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL1795713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKTOBZMVJHBRHZ-RMTHQLOBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
532.4
MW (Da)
2.58
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.52
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.01 | 9.01 | 1.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.76 | 8.76 | 1.8 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.61 | 8.61 | 2.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.38 | 7.38 | 41.2 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.33 | 7.33 | 47.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.15 | 7.15 | 70.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.97 | nM | 9.01 | Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membr... | 22734622 |
| Mu-type opioid receptor | Ki | = | 1.75 | nM | 8.76 | Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins | 21621410 |
| Delta-type opioid receptor | Ki | = | 2.45 | nM | 8.61 | Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membr... | 22734622 |
| Kappa-type opioid receptor | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins | 21621410 |
| Unchecked | Ki | = | 41.22 | nM | 7.38 | Displacement of [125I]-BNtxA from Mu-type opioid receptor exon 11-associated tru... | 22734622 |
| Kappa-type opioid receptor | Ki | = | 47.22 | nM | 7.33 | Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membr... | 22734622 |
| Delta-type opioid receptor | Ki | = | 70.76 | nM | 7.15 | Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins | 21621410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Mu-type opioid receptor | 1 |
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Kappa-type opioid receptor | 1 |
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Delta-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Mu-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Kappa-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Delta-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Unchecked | 1 |
| 22734622 | 10.1021/jm300305c | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine