Compound Detail
CHEMBL3196591
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Basic Information
| ChEMBL ID | CHEMBL3196591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQKPHLGVAIUODJ-XSFVSMFZSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
2.83
ALogP
7
HBA
2
HBD
76.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.99
EC50 1 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptotic protease-activating factor 1 CHEMBL1795093 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.73 | 5.73 | 1846.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.6 | 5.6 | 2510.0 | 1 |
| Serine/threonine-protein phosphatase CHEMBL1293265 | IC50 | 5.37 | 5.37 | 4255.0 | 1 |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit CHEMBL2164 | IC50 | 4.46 | 4.46 | 34360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptotic protease-activating factor 1 | IC50 | = | 1030.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... | - |
| Unchecked | EC50 | = | 1846.0 | nM | 5.73 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | IC50 | = | 2510.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
| Serine/threonine-protein phosphatase | IC50 | = | 4255.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | IC50 | = | 34360.0 | nM | 4.46 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... | - |
Data from ChEMBL 36 via Core Engine