Compound Detail
CHEMBL4553570
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Basic Information
| ChEMBL ID | CHEMBL4553570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQIYVTCUMQVDEJ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
289.2
MW (Da)
1.31
ALogP
3
HBA
5
HBD
141.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase CHEMBL2760 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.55 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of acid sphingomyelinase (unknown origin) | 31944697 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of rat brain aSMase using HMU-PC as substrate incubated for 3 hrs by ... | 36786607 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | Inhibition of rat brain aSMase using HMU-PC as substrate incubated for 3 hrs by ... | 33395289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31944697 | 10.1021/acs.jmedchem.9b00739 | Sphingomyelin phosphodiesterase | 1 |
| 33395289 | 10.1021/acs.jmedchem.0c01664 | Unchecked | 1 |
| 36786607 | 10.1021/acs.jmedchem.2c01643 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine