Compound Detail
CHEMBL378132
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C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCOCC3)ccc2c1)n1ccnc1)N(C)C
Basic Information
| ChEMBL ID | CHEMBL378132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLPHGOPXOJDNLS-JPYJTQIMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
3.84
ALogP
6
HBA
1
HBD
76.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 7.33 | 7.33 | 46.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 26A1 | IC50 | = | 46.7 | nM | 7.33 | Inhibition of CYP26 expressed in human T47D cell line | 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