Compound Detail
CHEMBL3217211
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Basic Information
| ChEMBL ID | CHEMBL3217211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQLBXPUMCRWVDC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2078702 |
| Active Moiety | CHEMBL2078702 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
407.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
66.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.03
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 48.0 | nM | 7.32 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK-293 cel... | 24900459 |
| Mu-type opioid receptor | EC50 | = | 940.0 | nM | 6.03 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 24900459 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900459 | 10.1021/ml200268w | Mu-type opioid receptor | 2 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase 1 | 1 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase 3 | 1 |
| 24900459 | 10.1021/ml200268w | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine