Compound Detail
CHEMBL4214637
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Basic Information
| ChEMBL ID | CHEMBL4214637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDSZUDJYEHKGLF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
351.8
MW (Da)
5.20
ALogP
5
HBA
1
HBD
60.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 CHEMBL3611965 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2200.0 | ng.hr.mL-1 | Mus musculus |
| CL | 80.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1392.88 | nM | Mus musculus |
| F | 41.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| Tmax | 0.9 | hr | Mus musculus |
| Vd | 9.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubate... | 30074791 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 1 | IC50 | = | 80000.0 | nM | 4.1 | 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 | Mus musculus | 8 |
| 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