Compound Detail
CHEMBL3191022
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Basic Information
| ChEMBL ID | CHEMBL3191022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACGKZTTVUAVCNN-DJKKODMXSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.25
ALogP
7
HBA
4
HBD
120.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
EC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.31 | 428.7 | 2 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.0 | 6.0 | 989.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.8 | 5.8 | 1599.0 | 1 |
| Mannose-6-phosphate isomerase CHEMBL2758 | IC50 | 5.15 | 5.11 | 7018.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 428.69 | nM | 6.37 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Unchecked | IC50 | = | 563.94 | nM | 6.25 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 989.0 | nM | 6.0 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 1599.0 | nM | 5.8 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 7018.9 | nM | 5.15 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
| Mannose-6-phosphate isomerase | IC50 | = | 8465.9 | nM | 5.07 | PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... | - |
Data from ChEMBL 36 via Core Engine