Compound Detail
CHEMBL5178033
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Basic Information
| ChEMBL ID | CHEMBL5178033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYXSUMCMWLQTPN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.39
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL6013 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | -18.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 4.0 | mL.min-1.g-1 | Mus musculus |
| Fu | 0.09 | - | Mus musculus |
| Fu | 0.017 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 5.5 | nM | 8.26 | Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated... | 36341811 |
| Ceramide glucosyltransferase | IC50 | = | 5.9 | nM | 8.23 | 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 | Unchecked | 3 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | Ceramide glucosyltransferase | 2 |
| 36341811 | 10.1016/j.bmcl.2022.129039 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine