Compound Detail
CHEMBL5085511
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Basic Information
| ChEMBL ID | CHEMBL5085511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POWOJVYGOJPOQL-RSXGOPAZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
3.42
ALogP
6
HBA
2
HBD
62.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.2 | nM | 8.14 | Antagonist activity at human CXCR4 receptor expressed in CCRF-CEM cells assessed... | 35179893 |
| Kappa-type opioid receptor | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of kappa opioid receptor (unknown origin) | 35179893 |
| Mu-type opioid receptor | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of mu opioid receptor (unknown origin) | 35179893 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35179893 | 10.1021/acs.jmedchem.1c01564 | ADMET | 5 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Unchecked | 2 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Cytochrome P450 2D6 | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Alpha-2A adrenergic receptor | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Alpha-2C adrenergic receptor | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Mu-type opioid receptor | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Kappa-type opioid receptor | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | D(2) dopamine receptor | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Muscarinic acetylcholine receptor M2 | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 35179893 | 10.1021/acs.jmedchem.1c01564 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine