Compound Detail
CHEMBL1982888
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Basic Information
| ChEMBL ID | CHEMBL1982888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLROOPWXPSGUBH-VCHYOVAHSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
4.07
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
EC50 1 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.54 | 5.385 | 2890.0 | 2 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | EC50 | 5.01 | 5.01 | 9710.0 | 1 |
| Cysteine protease ATG4B CHEMBL1741221 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Phospholipase A2 CHEMBL4426 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 2890.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 5860.0 | nM | 5.23 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Beta-adrenergic receptor kinase 1 | EC50 | = | 9710.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... | - |
| Cysteine protease ATG4B | IC50 | = | 12200.0 | nM | 4.91 | PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... | - |
| Envelope glycoprotein gp160 | IC50 | = | 13700.0 | nM | 4.86 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Phospholipase A2 | IC50 | = | 21900.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... | - |
Data from ChEMBL 36 via Core Engine