Compound Detail
CHEMBL360771
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Basic Information
| ChEMBL ID | CHEMBL360771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLMRCYCGLCIPMC-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.07
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 7.7 | 6.84 | 20.0 | 3 |
| T47D CHEMBL614361 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.83 | 5.515 | 1488.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4919.0 | ng.hr.mL-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6000.0 | nM | Mus musculus |
| F | 99.0 | % | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 20.0 | nM | 7.7 | Potency towards cytochrome P 450 26 enzyme activity | 15745819 |
| Cytochrome P450 26A1 | IC50 | = | 46.0 | nM | 7.34 | Potency towards cytochrome P 450 26 enzyme activity | 15745819 |
| T47D | IC50 | = | 125.0 | nM | 6.9 | Potency towards T47D cell | 15745819 |
| Unchecked | IC50 | = | 300.0 | nM | 6.52 | Potency towards AT 6.1 cell | 15745819 |
| Cytochrome P450 3A4 | IC50 | = | 1488.0 | nM | 5.83 | Selectivity towards cytochrome P450 3A4 enzyme activity | 15745819 |
| Cytochrome P450 26A1 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of CYP26A1 in human MCF7 cells | 18722776 |
| Cytochrome P450 3A4 | IC50 | = | 6300.0 | nM | 5.2 | Selectivity towards cytochrome P450 3A4 enzyme activity | 15745819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745819 | 10.1016/j.bmcl.2005.01.044 | ADMET | 8 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 26A1 | 2 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 3A4 | 2 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Unchecked | 1 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | T47D | 1 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 1A2 | 1 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 2D6 | 1 |
| 15745819 | 10.1016/j.bmcl.2005.01.044 | Cytochrome P450 2C9 | 1 |
| 18722776 | 10.1016/j.bmc.2007.06.048 | Cytochrome P450 26A1 | 1 |
Data from ChEMBL 36 via Core Engine