Compound Detail
CHEMBL5185095
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CC(C)(O)c1ccc(N2Cc3c(cc(C4CCOCC4)nc3-c3ccccc3OCC(F)F)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5185095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJAZVGFZTDXJBX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
5.67
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated... | 36341811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36341811 | 10.1016/j.bmcl.2022.129039 | ADMET | 3 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | No relevant target | 2 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | Ceramide glucosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine