Compound Detail
CHEMBL1831092
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Basic Information
| ChEMBL ID | CHEMBL1831092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXFHVEVFSFZCGS-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
400.5
MW (Da)
4.96
ALogP
6
HBA
1
HBD
69.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 9.52 | 9.49 | 0.3 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.67 | 4.67 | 21400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.44 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of CYP26 in human liver microsomes | 21838328 |
| Cytochrome P450 26A1 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of human CYP26A1 assessed using [11,12-3H]ATRA as substrate by scinti... | 21838328 |
| Cytochrome P450 3A4 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of CYP3A4 in human liver microsomes | 21838328 |
| Cytochrome P450 2D6 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of CYP2D6 in human liver microsomes | 21838328 |
| Cytochrome P450 2C19 | IC50 | = | 3140.0 | nM | 5.5 | Inhibition of CYP2C19 in human liver microsomes | 21838328 |
| Cytochrome P450 1A2 | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of CYP1A2 in human liver microsomes | 21838328 |
| Cytochrome P450 2C9 | IC50 | = | 21400.0 | nM | 4.67 | Inhibition of CYP2C9 in human liver microsomes | 21838328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21838328 | 10.1021/jm200695m | Unchecked | 4 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 26A1 | 2 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 1A2 | 2 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 3A4 | 2 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 2C9 | 2 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 2C19 | 2 |
| 21838328 | 10.1021/jm200695m | Cytochrome P450 2D6 | 2 |
| 21838328 | 10.1021/jm200695m | SH-SY5Y | 1 |
| 21838328 | 10.1021/jm200695m | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine