Compound Detail
CHEMBL5288633
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Basic Information
| ChEMBL ID | CHEMBL5288633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLPSFSOANGAWIR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.29
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 5.38 | 5.38 | 4210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 180.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| MRT | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of GCS in human fibroblast | 36793422 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 4210.0 | nM | 5.38 | Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr ... | 36793422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36793422 | 10.1021/acsmedchemlett.2c00441 | ADMET | 4 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Unchecked | 2 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Ceramide glucosyltransferase | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine