Compound Detail
CHEMBL4228472
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Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4228472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RULGWHWQJLRHOQ-IEBWSBKVSA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
543.0
MW (Da)
4.46
ALogP
6
HBA
1
HBD
93.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 CHEMBL1250344 | IC50 | 9.29 | 9.22 | 0.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.64 | 8.3 | 2.3 | 2 |
| HCC4006 CHEMBL4523575 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1113.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 60.0 | mL.min-1.g-1 | Mus musculus |
| CL | 8.45 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 519.38 | nM | Mus musculus |
| F | 56.0 | % | Mus musculus |
| F | 56.0 | % | Mus musculus |
| MRT | 2.7 | hr | Mus musculus |
| Tmax | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine palmitoyltransferase 2 | IC50 | = | 0.51 | nM | 9.29 | Inhibition of SPTLC2 (unknown origin) | 38621327 |
| Serine palmitoyltransferase 2 | IC50 | = | 0.71 | nM | 9.15 | Inhibition of human SPT2 transfected in Freestyle293 cells using L-serine and pa... | 29669694 |
| Unchecked | IC50 | = | 2.3 | nM | 8.64 | Inhibition of SPT in human HCC4006 cells assessed as reduction in ceramide conte... | 29669694 |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Growth inhibition of human PL21 cells after 5 days by cell-titer-glo luminescent... | 29669694 |
| HCC4006 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human HCC4006 cells assessed as reduction in ... | 38621327 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29669694 | 10.1016/j.bmc.2018.04.008 | Mus musculus | 8 |
| 29669694 | 10.1016/j.bmc.2018.04.008 | Unchecked | 3 |
| 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 | HCC4006 | 1 |
| 38621327 | 10.1016/j.ejmech.2024.116408 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine