Compound Detail
CHEMBL1899813
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O=C(NCC[S+]([O-])c1c(-c2ccc(F)cc2)[nH]c2ccccc12)C(=O)c1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL1899813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSSZHNSFXYPPIZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
4.56
ALogP
3
HBA
3
HBD
100.8
PSA (Ų)
0.18
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 4.29 | 4.29 | 50700.0 | 1 |
| Sentrin-specific protease 8 CHEMBL1741207 | IC50 | 4.08 | 4.08 | 84000.0 | 1 |
| Sentrin-specific protease 7 CHEMBL1741213 | IC50 | 4.05 | 4.05 | 88800.0 | 1 |
| Sentrin-specific protease 6 CHEMBL1741215 | IC50 | 4.03 | 4.03 | 94500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 50700.0 | nM | 4.29 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... | - |
| Sentrin-specific protease 8 | IC50 | = | 84000.0 | nM | 4.08 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... | - |
| Sentrin-specific protease 7 | IC50 | = | 88800.0 | nM | 4.05 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... | - |
| Sentrin-specific protease 6 | IC50 | = | 94500.0 | nM | 4.03 | PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... | - |
Data from ChEMBL 36 via Core Engine