Compound Detail
CHEMBL4639746
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CCOc1cc(CN(C)C(=O)c2c(OCCCC3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc3n(C)c2=O)cc(OCC)c1
Basic Information
| ChEMBL ID | CHEMBL4639746 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLNUPJGRSKSKPM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
635.8
MW (Da)
6.41
ALogP
8
HBA
0
HBD
99.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL4523444 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammali... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freesty... | 32088125 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 15000.0 | nM | 4.82 | 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 | No relevant target | 2 |
| 32088125 | 10.1016/j.bmc.2020.115376 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine