Compound Detail
CHEMBL3194066
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Basic Information
| ChEMBL ID | CHEMBL3194066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAUMXBXKBGPOJL-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
3.28
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.5
EC50 2 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WI-38 CHEMBL614391 | IC50 | 6.5 | 6.5 | 319.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.22 | 6.22 | 597.0 | 1 |
| NFS-60 CHEMBL614199 | IC50 | 6.19 | 6.19 | 645.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.18 | 6.18 | 667.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.53 | 5.53 | 2930.0 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 4.76 | 4.76 | 17364.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WI-38 | IC50 | = | 319.0 | nM | 6.5 | Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat... | 30826510 |
| MCF7 | IC50 | = | 597.0 | nM | 6.22 | Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... | 30826510 |
| NFS-60 | IC50 | = | 645.0 | nM | 6.19 | Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba... | 30826510 |
| HepG2 | IC50 | = | 667.0 | nM | 6.18 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba... | 30826510 |
| Unchecked | EC50 | = | 2930.0 | nM | 5.53 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 17364.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30826510 | 10.1016/j.ejmech.2019.02.051 | Unchecked | 3 |
| 30826510 | 10.1016/j.ejmech.2019.02.051 | WI-38 | 2 |
| 30826510 | 10.1016/j.ejmech.2019.02.051 | MCF7 | 1 |
| 30826510 | 10.1016/j.ejmech.2019.02.051 | NFS-60 | 1 |
| 30826510 | 10.1016/j.ejmech.2019.02.051 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine