Compound Detail
CHEMBL5278405
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Basic Information
| ChEMBL ID | CHEMBL5278405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HETPCFGGOCHPAU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
2.38
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 6.47 | 6.47 | 338.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3510.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| MRT | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of GCS in human fibroblast | 36793422 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 338.0 | nM | 6.47 | 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