Compound Detail
CHEMBL2112374
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N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
Basic Information
| ChEMBL ID | CHEMBL2112374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKUYTFLABOWAOR-NZHOUOPXSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
2.56
ALogP
5
HBA
6
HBD
130.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.74 | 9.74 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 9.13 | 9.13 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.51 | 7.51 | 30.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.43 | 7.43 | 36.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.23 | nM | - |
| Ke | 15.49 | nM | - |
| Ke | 0.04 | nM | - |
| Ke | 0.6 | nM | Cavia porcellus |
| Ke | 11.0 | nM | Cavia porcellus |
| Ke | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.18 | nM | 9.74 | Binding affinity against cloned human Opioid receptor kappa 1 transfected into c... | 14640558 |
| Kappa-type opioid receptor | Ki | = | 0.745 | nM | 9.13 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Delta-type opioid receptor | Ki | = | 30.8 | nM | 7.51 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Mu-type opioid receptor | Ki | = | 36.9 | nM | 7.43 | Binding affinity against cloned human Opioid receptor mu 1 transfected into chin... | 14640558 |
| Mu-type opioid receptor | Ki | = | 66.0 | nM | 7.18 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Delta-type opioid receptor | Ki | = | 70.0 | nM | 7.16 | Binding affinity against cloned human Opioid receptor delta 1 transfected into c... | 14640558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893314 | 10.1021/jm0000665 | Kappa-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Mu-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Delta-type opioid receptor | 3 |
| 14640558 | 10.1021/jm0309203 | Mu-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Delta-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Kappa-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; mu & kappa | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; delta & kappa | 2 |
| 10893314 | 10.1021/jm0000665 | Unchecked | 2 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; mu & kappa | 1 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine