Compound Detail
CHEMBL4217676
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Basic Information
| ChEMBL ID | CHEMBL4217676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOFIFNULGPSAMZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
4.85
ALogP
5
HBA
1
HBD
60.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubate... | 30074791 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 70000.0 | nM | 4.16 | Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubate... | 30074791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30074791 | 10.1021/acs.jmedchem.8b00727 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 2 |
| 30074791 | 10.1021/acs.jmedchem.8b00727 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 1 |
| 30074791 | 10.1021/acs.jmedchem.8b00727 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine