Compound Detail
CHEMBL4177314
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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCc2ccnc(-c3ccccc3)c2)c2ccccc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4177314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWUYFLFXKOJQRV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.6
MW (Da)
7.49
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 ... | 28505533 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 ... | 28505533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28505533 | 10.1016/j.ejmech.2017.04.067 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 2 |
| 28505533 | 10.1016/j.ejmech.2017.04.067 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 1 |
| 28505533 | 10.1016/j.ejmech.2017.04.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine