Compound Detail
CHEMBL3194941
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Basic Information
| ChEMBL ID | CHEMBL3194941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGYVKILQXKVWIJ-GZTJUZNOSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
2.06
ALogP
7
HBA
1
HBD
65.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.58
EC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.58 | 2630.0 | 1 |
| Protein RecA CHEMBL1741171 | EC50 | 5.27 | 5.27 | 5340.0 | 1 |
| Serine/threonine-protein phosphatase CHEMBL1293265 | IC50 | 5.13 | 5.13 | 7459.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.09 | 5.09 | 8060.0 | 1 |
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.0 | 4.84 | 10040.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2630.0 | nM | 5.58 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Protein RecA | EC50 | = | 5340.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Serine/threonine-protein phosphatase | IC50 | = | 7459.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Apoptotic protease-activating factor 1 | IC50 | = | 8060.0 | nM | 5.09 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
| SUMO-activating enzyme | IC50 | = | 10040.0 | nM | 5.0 | PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... | - |
| SUMO-activating enzyme | IC50 | = | 20920.0 | nM | 4.68 | PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... | - |
Data from ChEMBL 36 via Core Engine