Compound Detail
CHEMBL1161894
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Basic Information
| ChEMBL ID | CHEMBL1161894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWLXJBSAUKKGCM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
228.4
MW (Da)
3.04
ALogP
2
HBA
1
HBD
9.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 ... | 28505533 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 ... | 28505533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16872828 | 10.1016/j.bmcl.2006.06.080 | NSC | 6 |
| 28505533 | 10.1016/j.ejmech.2017.04.067 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-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 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine