Compound Detail
CHEMBL5085509
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Basic Information
| ChEMBL ID | CHEMBL5085509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQAPXPSWLDAVEG-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
8
PK Parameters
14
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
3.65
ALogP
6
HBA
2
HBD
93.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Ceramide glucosyltransferase CHEMBL6013 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 829.0 | ng.hr.mL-1 | Mus musculus |
| CL | 33.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 929.8 | nM | Mus musculus |
| F | 31.0 | % | Mus musculus |
| Fu | 0.23 | - | Mus musculus |
| Fu | 0.039 | - | Mus musculus |
| MRT | 1.03 | hr | Mus musculus |
| MRT | 1.91 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | EC50 | = | 4.4 | nM | 8.36 | Inhibition of GCS in GBA mutant human fibroblasts assessed as reduction in gluco... | 35188773 |
| Ceramide glucosyltransferase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated... | 35188773 |
| Ceramide glucosyltransferase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of mouse GCS using C8-ceramide and UDP-glucose as substrate incubated... | 35188773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35188773 | 10.1021/acs.jmedchem.1c02078 | ADMET | 15 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Unchecked | 5 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Ceramide glucosyltransferase | 4 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | No relevant target | 2 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Cytochrome P450 1A2 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Cytochrome P450 2C8 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Cytochrome P450 2C9 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Cytochrome P450 2D6 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Cytochrome P450 3A4 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Sodium channel protein type 5 subunit alpha | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Sodium-dependent serotonin transporter | 1 |
| 35188773 | 10.1021/acs.jmedchem.1c02078 | Lysosomal acid glucosylceramidase | 1 |
Data from ChEMBL 36 via Core Engine