Compound Detail
CHEMBL4167681
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Basic Information
| ChEMBL ID | CHEMBL4167681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKPYTKNEFFAFOV-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
4.33
ALogP
4
HBA
2
HBD
67.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase CHEMBL2760 | IC50 | 6.32 | 6.132 | 480.0 | 5 |
| NIH3T3 CHEMBL614822 | IC50 | 4.29 | 4.29 | 51380.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingomyelin phosphodiesterase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingom... | 29649738 |
| Sphingomyelin phosphodiesterase | IC50 | = | 480.0 | nM | 6.32 | Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomye... | 31944697 |
| Sphingomyelin phosphodiesterase | IC50 | = | 890.0 | nM | 6.05 | Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues)... | 31944697 |
| Sphingomyelin phosphodiesterase | IC50 | = | 890.0 | nM | 6.05 | Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as subs... | 36786607 |
| Sphingomyelin phosphodiesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as s... | 38888140 |
| NIH3T3 | IC50 | = | 51380.0 | nM | 4.29 | Cytotoxicity against mouse NIH/3T3 cells after 24 hrs by MTT assay | 29649738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29649738 | 10.1016/j.ejmech.2018.03.065 | NIH3T3 | 21 |
| 29649738 | 10.1016/j.ejmech.2018.03.065 | Sphingomyelin phosphodiesterase | 11 |
| 38888140 | 10.1021/acs.jmedchem.4c00831 | Sphingomyelin phosphodiesterase | 3 |
| 31944697 | 10.1021/acs.jmedchem.9b00739 | Sphingomyelin phosphodiesterase | 2 |
| 29649738 | 10.1016/j.ejmech.2018.03.065 | Sphingomyelin phosphodiesterase 2 | 1 |
| 36786607 | 10.1021/acs.jmedchem.2c01643 | Sphingomyelin phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine