Compound Detail
CHEMBL4176506
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Basic Information
| ChEMBL ID | CHEMBL4176506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTXAVQIOXKJAGD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300977 |
| Active Moiety | CHEMBL4300977 |
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
251.3
MW (Da)
2.86
ALogP
4
HBA
1
HBD
64.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... | 29995408 |
| Cytochrome P450 2D6 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 29995408 |
| Cytochrome P450 1A2 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre... | 29995408 |
| Cytochrome P450 2C19 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... | 29995408 |
| Cytochrome P450 2B6 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... | 29995408 |
| Cytochrome P450 3A4 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 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 |
| 29995408 | 10.1021/acs.jmedchem.8b00084 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine