Compound Detail
CHEMBL207942
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CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
Basic Information
| ChEMBL ID | CHEMBL207942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVTCSKRCJOCTBF-DVECYGJZSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
4.99
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18946.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 13000.0 | nM | Mus musculus |
| F | 99.0 | % | Mus musculus |
| T1/2 | 7.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of CYP26 expressed in human T47D cell line | 16504501 |
| Cytochrome P450 3A4 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of CYP3A4 | 16504501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Mus musculus | 4 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 26A1 | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 3A4 | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | T47D | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 1A2 | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 2D6 | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine