Compound Detail
CHEMBL286593
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Basic Information
| ChEMBL ID | CHEMBL286593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFWLHIIUGSEKKE-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
3.99
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Protein skinhead-1 CHEMBL2146298 | IC50 | 4.74 | 4.73 | 18300.0 | 2 |
| Heat shock protein hsp-16.2 CHEMBL2146313 | IC50 | 4.26 | 4.26 | 55030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.1 | nM | 10.0 | Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... | 26994845 |
| Protein skinhead-1 | IC50 | = | 18300.0 | nM | 4.74 | PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... | - |
| Protein skinhead-1 | IC50 | = | 19100.0 | nM | 4.72 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... | - |
| Heat shock protein hsp-16.2 | IC50 | = | 55030.0 | nM | 4.26 | PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858144 | 10.1016/j.bmcl.2012.07.041 | COLO 205 | 8 |
| 28034647 | 10.1016/j.bmc.2016.12.010 | A549 | 3 |
| 11311068 | 10.1021/jm001104n | NON-PROTEIN TARGET | 2 |
| 16392802 | 10.1021/jm050942k | MDA-MB-468 | 1 |
| 26994845 | 10.1016/j.ejmech.2016.02.061 | MCF7 | 1 |
| 31926469 | 10.1016/j.ejmech.2019.112016 | NCI-H226 | 1 |
| 16789754 | 10.1021/jm060359j | MDA-MB-468 | 1 |
| 16789754 | 10.1021/jm060359j | MCF7 | 1 |
| 16789754 | 10.1021/jm060359j | HT-29 | 1 |
| 16789754 | 10.1021/jm060359j | HCT-116 | 1 |
| 16392802 | 10.1021/jm050942k | HCC 2998 | 1 |
| 16392802 | 10.1021/jm050942k | KM12 | 1 |
| 11311068 | 10.1021/jm001104n | NCI-H226 | 1 |
| 16392802 | 10.1021/jm050942k | MCF7 | 1 |
| 11311068 | 10.1021/jm001104n | Unchecked | 1 |
| 11311068 | 10.1021/jm001104n | T47D | 1 |
| 11311068 | 10.1021/jm001104n | MCF7 | 1 |
| 11311068 | 10.1021/jm001104n | OVCAR-5 | 1 |
| 11311068 | 10.1021/jm001104n | OVCAR-4 | 1 |
| 11311068 | 10.1021/jm001104n | HCC 2998 | 1 |
Data from ChEMBL 36 via Core Engine