Compound Detail
CHEMBL4225462
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COc1cc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
Basic Information
| ChEMBL ID | CHEMBL4225462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOKGQUKWOUYHHS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
4.30
ALogP
8
HBA
1
HBD
107.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 CHEMBL1250344 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.g-1 | Homo sapiens |
| CL | -2.0 | mL.min-1.g-1 | Mus musculus |
| F | 25.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and pa... | 29669694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29669694 | 10.1016/j.bmc.2018.04.008 | ADMET | 2 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | Serine palmitoyltransferase 2 | 1 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | HCC4006 | 1 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine