Compound Detail
CHEMBL4170858
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Basic Information
| ChEMBL ID | CHEMBL4170858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXYLBPZPCRRRIX-OKHNBNEASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
5.08
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.68
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105864 | Ki | 6.37 | 6.37 | 432.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.36 | 6.36 | 434.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.19 | 6.19 | 647.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 19.0 | nM | 7.72 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... | 30350997 |
| Glutamate receptor ionotropic, NMDA 2B | Ki | = | 31.0 | nM | 7.51 | Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in in mous... | 30350997 |
| Sigma intracellular receptor 2 | Ki | = | 432.0 | nM | 6.37 | Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... | 30350997 |
| Mu-type opioid receptor | Ki | = | 434.0 | nM | 6.36 | Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 1... | 30350997 |
| Delta-type opioid receptor | Ki | = | 647.0 | nM | 6.19 | Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 120 mins... | 30350997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Mus musculus | 4 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | No relevant target | 2 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Sigma intracellular receptor 2 | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Mu-type opioid receptor | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Kappa-type opioid receptor | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Delta-type opioid receptor | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Unchecked | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 30350997 | 10.1021/acs.jmedchem.8b01183 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine