Compound Detail
CHEMBL4162449
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Basic Information
| ChEMBL ID | CHEMBL4162449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQUODVTXNIMMFG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301019 |
| Active Moiety | CHEMBL4301019 |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
1.81
ALogP
4
HBA
1
HBD
61.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... | 29995408 |
| Cytochrome P450 1A2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... | 29995408 |
| Cytochrome P450 2B6 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... | 29995408 |
| Cytochrome P450 2C19 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... | 29995408 |
| Cytochrome P450 2E1 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... | 29995408 |
| Cytochrome P450 2D6 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 29995408 |
| Cytochrome P450 2C8 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... | 29995408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Unchecked | 8 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2A6 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 1A2 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2B6 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2C8 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2C9 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2C19 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2D6 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 2E1 | 1 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine