Compound Detail
CHEMBL5272946
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Basic Information
| ChEMBL ID | CHEMBL5272946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDUXPGVKEOGWKB-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
15
PK Parameters
13
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.51
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL6013 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
| Ceramide glucosyltransferase CHEMBL6013 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Neuronal acetylcholine receptor subunit alpha-3 CHEMBL3068 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 6870.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 73.0 | % | Rattus norvegicus |
| F | 73.0 | % | Rattus norvegicus |
| F | 21.0 | % | Canis lupus familiaris |
| Fu | 0.3 | - | Canis lupus familiaris |
| Fu | 0.11 | - | Rattus norvegicus |
| Fu | 0.03 | - | Homo sapiens |
| MRT | 3.5 | hr | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of GCS in mouse fibroblast | 36793422 |
| Ceramide glucosyltransferase | IC50 | = | 34.0 | nM | 7.47 | Inhibition of GCS in human fibroblast | 36793422 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 224.0 | nM | 6.65 | Antagonist activity at human 5HT3A expressed in HEK293 cells incubated for 1 hr ... | 36793422 |
| Ceramide glucosyltransferase | EC50 | = | 320.0 | nM | 6.5 | In vivo inhibition of GCS in C57 mouse assessed as reduction in brain GlcCer d18... | 36793422 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human ERG | 36793422 |
| Neuronal acetylcholine receptor subunit alpha-3 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human alpha3beta4 nAChR | 36793422 |
| Muscarinic acetylcholine receptor M5 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of human muscarinic M5 receptor | 36793422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36793422 | 10.1021/acsmedchemlett.2c00441 | ADMET | 18 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Ceramide glucosyltransferase | 6 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Unchecked | 3 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | No relevant target | 3 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | 5-hydroxytryptamine receptor 3A | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Cytochrome P450 3A4 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Cytochrome P450 2C9 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Cytochrome P450 2D6 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Muscarinic acetylcholine receptor M5 | 1 |
| 36793422 | 10.1021/acsmedchemlett.2c00441 | Neuronal acetylcholine receptor subunit alpha-3 | 1 |
Data from ChEMBL 36 via Core Engine