Compound Detail
CHEMBL1299903
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Basic Information
| ChEMBL ID | CHEMBL1299903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQGAOGMWSBUQIZ-UHFFFAOYSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
5.14
ALogP
6
HBA
1
HBD
93.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.41
IC50 1 meas. best 5.53
Ki 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.41 | 5.595 | 394.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.4 | 6.4 | 398.0 | 1 |
| NS3 CHEMBL1293269 | IC50 | 5.53 | 5.53 | 2941.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | Ki | 4.39 | 4.39 | 40980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 394.0 | nM | 6.41 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 398.0 | nM | 6.4 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| NS3 | IC50 | = | 2941.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 16565.0 | nM | 4.78 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Tyrosine-protein phosphatase non-receptor type 22 | Ki | = | 40980.0 | nM | 4.39 | Covalent irreversible inhibition of N-terminal His-tagged Lyp (unknown origin) c... | 25372368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25372368 | 10.1021/jm500692u | Tyrosine-protein phosphatase non-receptor type 22 | 2 |
Data from ChEMBL 36 via Core Engine