Compound Detail
CHEMBL5286071
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1[C@H]1C[C@H]1C2
Basic Information
| ChEMBL ID | CHEMBL5286071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPVFCROOILGYEK-FZMZJTMJSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
406.4
MW (Da)
2.50
ALogP
6
HBA
0
HBD
59.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
EC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ceramide glucosyltransferase CHEMBL2063 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Ceramide glucosyltransferase CHEMBL2063 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| MRT | 8.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ceramide glucosyltransferase | EC50 | = | 0.1 | nM | 10.0 | Inhibition of GCS in human A-375 cell golgi body using C6-ceramide and UDP-gluco... | 37583817 |
| Ceramide glucosyltransferase | IC50 | = | 33.0 | nM | 7.48 | Inhibition of GCS in human fibroblast | 36793422 |
| 5-hydroxytryptamine receptor 3A | IC50 | = | 2470.0 | nM | 5.61 | 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 |
| 37583817 | 10.1021/acsmedchemlett.3c00271 | Ceramide glucosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine