Compound Detail
CHEMBL4540510
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Basic Information
| ChEMBL ID | CHEMBL4540510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRUSTWBJNUPPQI-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
21
PK Parameters
5
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
4.48
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 CHEMBL3112379 | IC50 | 7.04 | 6.55 | 91.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13180.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 14520.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6260.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6790.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1990.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2360.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 42478.94 | nM | Mus musculus |
| Cmax | 18411.55 | nM | Mus musculus |
| Cmax | 7611.31 | nM | Mus musculus |
| MRT | 1.66 | hr | Mus musculus |
| MRT | 2.57 | hr | Mus musculus |
| MRT | 1.66 | hr | Mus musculus |
| MRT | 2.28 | hr | Mus musculus |
| MRT | 1.9 | hr | Mus musculus |
| MRT | 3.64 | hr | Mus musculus |
| T1/2 | 2.51 | hr | Mus musculus |
| T1/2 | 1.83 | hr | Mus musculus |
| T1/2 | 3.22 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.11 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of purified SMS2 (unknown origin) using C6-NBD-Ceramide and DMPC as s... | 30580239 |
| Phosphatidylcholine:ceramide cholinephosphotransferase 2 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate usin... | 30580239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30580239 | 10.1016/j.ejmech.2018.12.028 | ADMET | 31 |
| 30580239 | 10.1016/j.ejmech.2018.12.028 | Mus musculus | 28 |
| 30580239 | 10.1016/j.ejmech.2018.12.028 | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | 6 |
| 30580239 | 10.1016/j.ejmech.2018.12.028 | Unchecked | 4 |
| 30580239 | 10.1016/j.ejmech.2018.12.028 | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | 2 |
Data from ChEMBL 36 via Core Engine