Compound Detail
CHEMBL4634669
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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O
Basic Information
| ChEMBL ID | CHEMBL4634669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDDUELOQNUROMF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.4
MW (Da)
6.57
ALogP
4
HBA
0
HBD
51.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL4523444 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freesty... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammali... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human recombinant C-terminal FLAG-tagged SMS1 expressed in mammali... | 32088125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32088125 | 10.1016/j.bmc.2020.115376 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 2 |
| 32088125 | 10.1016/j.bmc.2020.115376 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine