Compound Detail
CHEMBL1408094
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Basic Information
| ChEMBL ID | CHEMBL1408094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJCQYEFUYHEVTJ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
253.7
MW (Da)
3.44
ALogP
3
HBA
2
HBD
54.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.84
IC50 3 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 6.84 | 6.84 | 146.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.93 | 5.2 | 1170.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.4 | 4.3 | 39960.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 146.0 | nM | 6.84 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 1170.0 | nM | 5.93 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Unchecked | EC50 | = | 33790.0 | nM | 4.47 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | IC50 | = | 39960.0 | nM | 4.4 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Unchecked | IC50 | = | 55263.0 | nM | 4.26 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 57280.0 | nM | 4.24 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine