Compound Detail
CHEMBL4171984
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Basic Information
| ChEMBL ID | CHEMBL4171984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEXZDSSTTXJSIT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4301816 |
| Active Moiety | CHEMBL4301816 |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
1.34
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A6 CHEMBL5282 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Cytochrome P450 2B6 CHEMBL4729 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Cytochrome P450 2E1 CHEMBL5281 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.65 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A6 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate prein... | 29995408 |
| Cytochrome P450 2D6 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 29995408 |
| Cytochrome P450 2B6 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate prei... | 29995408 |
| Cytochrome P450 2C19 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate pr... | 29995408 |
| Cytochrome P450 2C8 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate pr... | 29995408 |
| Cytochrome P450 2C9 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 29995408 |
| Cytochrome P450 2E1 | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate ... | 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