Compound Detail
CHEMBL4225519
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COc1cc(C(=O)N2CC[C@H](NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
Basic Information
| ChEMBL ID | CHEMBL4225519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOKGQUKWOUYHHS-KRWDZBQOSA-N |
4
Targets
6
Activities
1
Assay Types
9
PK Parameters
10
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 6 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 CHEMBL1250344 | IC50 | 9.27 | 9.195 | 0.5 | 2 |
| Serine palmitoyltransferase 3 CHEMBL6066332 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.62 | 8.505 | 2.4 | 2 |
| HCC4006 CHEMBL4523575 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 572.0 | ng.hr.mL-1 | Mus musculus |
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.0 | mL.min-1.g-1 | Mus musculus |
| CL | 15.9 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 579.18 | nM | Mus musculus |
| F | 53.0 | % | Mus musculus |
| F | 53.0 | % | Mus musculus |
| MRT | 1.4 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 | IC50 | = | 0.54 | nM | 9.27 | Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and pa... | 29669694 |
| Serine palmitoyltransferase 2 | IC50 | = | 0.76 | nM | 9.12 | Inhibition of SPTLC2 (unknown origin) | 38621327 |
| Serine palmitoyltransferase 3 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of SPTLC3 (unknown origin) | 38621327 |
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of SPT in human HCC4006 cells assessed as reduction in ceramide conte... | 29669694 |
| HCC4006 | IC50 | = | 3.9 | nM | 8.41 | Antiproliferative activity against human HCC4006 cells assessed as reduction in ... | 38621327 |
| Unchecked | IC50 | = | 4.1 | nM | 8.39 | Growth inhibition of human PL21 cells after 5 days by cell-titer-glo luminescent... | 29669694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29669694 | 10.1016/j.bmc.2018.04.008 | Mus musculus | 9 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | Unchecked | 5 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | ADMET | 2 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | No relevant target | 2 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | Serine palmitoyltransferase 2 | 1 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | HCC4006 | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | Serine palmitoyltransferase 2 | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | Serine palmitoyltransferase 3 | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | HCC4006 | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine