Compound Detail
CHEMBL1462011
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Basic Information
| ChEMBL ID | CHEMBL1462011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHNBNQPQBCJQAK-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
4.12
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10074.0 | 1 |
| Protein skinhead-1 CHEMBL2146298 | IC50 | 4.77 | 4.55 | 16900.0 | 3 |
| Heat shock protein hsp-16.2 CHEMBL2146313 | IC50 | 4.36 | 4.36 | 43570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 2490.0 | nM | 5.6 | Inhibition of cell migration in human MDA-MB-231 cells assessed as total number ... | 23526571 |
| Unchecked | IC50 | = | 10074.0 | nM | 5.0 | PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... | - |
| Protein skinhead-1 | IC50 | = | 16900.0 | nM | 4.77 | PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluore... | - |
| Protein skinhead-1 | IC50 | = | 21900.0 | nM | 4.66 | PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... | - |
| Heat shock protein hsp-16.2 | IC50 | = | 43570.0 | nM | 4.36 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-... | - |
| Protein skinhead-1 | IC50 | = | 59900.0 | nM | 4.22 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23526571 | 10.1021/ml300322n | MDA-MB-231 | 4 |
| 23526571 | 10.1021/ml300322n | HeLa | 1 |
Data from ChEMBL 36 via Core Engine