Compound Detail
CHEMBL4743610
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Basic Information
| ChEMBL ID | CHEMBL4743610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJZGDOPAALDWAT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4802406 |
| Active Moiety | CHEMBL4802406 |
6
Targets
6
Activities
2
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.83
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.0
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1431.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2645.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 89.0 | % | Mus musculus |
| CL | 70.0 | % | Rattus norvegicus |
| Cmax | 2115.81 | nM | Mus musculus |
| Cmax | 3232.71 | nM | Rattus norvegicus |
| F | 69.0 | % | Mus musculus |
| F | 60.0 | % | Rattus norvegicus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 22.0 | nM | 7.66 | Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK... | 33237785 |
| Cytochrome P450 1A2 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP1A2 in human liver microsomes | 33237785 |
| Cytochrome P450 2C9 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP2C9 in human liver microsomes | 33237785 |
| Cytochrome P450 2C19 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP2C19 in human liver microsomes | 33237785 |
| Cytochrome P450 2D6 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP2D6 in human liver microsomes | 33237785 |
| Cytochrome P450 3A4 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of CYP3A4 in human liver microsomes | 33237785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33237785 | 10.1021/acs.jmedchem.0c01575 | ADMET | 14 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | No relevant target | 3 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Sigma non-opioid intracellular receptor 1 | 2 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Unchecked | 2 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Mus musculus | 2 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | HepG2 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Cytochrome P450 1A2 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Cytochrome P450 2C9 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Cytochrome P450 2C19 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Cytochrome P450 2D6 | 1 |
| 33237785 | 10.1021/acs.jmedchem.0c01575 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine