Compound Detail
CHEMBL207411
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C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL207411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITQXAONDFWOMPJ-IBVKSMDESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.77
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 125.0 | nM | 6.9 | Inhibition of CYP26 expressed in human T47D cell line | 16504501 |
| Cytochrome P450 3A4 | IC50 | = | 448.0 | nM | 6.35 | Inhibition of CYP3A4 | 16504501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 26A1 | 1 |
| 16504501 | 10.1016/j.bmcl.2006.02.020 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine