Compound Detail
CHEMBL5181454
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5181454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJGOWQKCDBZTCD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
5.37
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL6013 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 33.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 52.0 | mL.min-1.g-1 | Mus musculus |
| Fu | 0.11 | - | Mus musculus |
| Fu | 0.022 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 1.8 | nM | 8.74 | Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated... | 36341811 |
| Ceramide glucosyltransferase | IC50 | = | 3.6 | nM | 8.44 | 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 | 10 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | Ceramide glucosyltransferase | 2 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | No relevant target | 2 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine