Compound Detail
CHEMBL4637599
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CC(C)CCOc1c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)n(C)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4637599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWAOQGHOAHEBFM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
6.27
ALogP
4
HBA
0
HBD
51.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL4523444 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammali... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freesty... | 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