Compound Detail
CHEMBL3786581
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Basic Information
| ChEMBL ID | CHEMBL3786581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFTYJVMZQNRUIU-KPKJPENVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.38
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using ... | 26918322 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by L... | 26918322 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26A1 | 6 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 3A4 | 2 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Retinoic acid receptor | 2 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 26B1 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 2D6 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 2C19 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Cytochrome P450 2B6 | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Unchecked | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Retinoic acid receptor alpha | 1 |
| 26918322 | 10.1021/acs.jmedchem.5b01780 | Retinoic acid receptor beta | 1 |
Data from ChEMBL 36 via Core Engine