Compound Detail
CHEMBL4285223
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Basic Information
| ChEMBL ID | CHEMBL4285223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBOSGXMDCDWJBK-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
5.66
ALogP
7
HBA
4
HBD
119.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.03 | 6.03 | 934.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.55 | 5.55 | 2830.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.25 | 5.25 | 5580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... | 30243158 |
| Histone deacetylase 6 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| Histone deacetylase 1 | IC50 | = | 934.0 | nM | 6.03 | Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| HCT-116 | IC50 | = | 1070.0 | nM | 5.97 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30243158 |
| MCF7 | IC50 | = | 1890.0 | nM | 5.72 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30243158 |
| MDA-MB-231 | IC50 | = | 2830.0 | nM | 5.55 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30243158 |
| PC-3 | IC50 | = | 5580.0 | nM | 5.25 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30243158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Unchecked | 9 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Tyrosine-protein kinase JAK2 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Histone deacetylase 1 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | Histone deacetylase 6 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | HCT-116 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MDA-MB-231 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | MCF7 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | PC-3 | 1 |
| 30243158 | 10.1016/j.ejmech.2018.09.024 | TAMH | 1 |
Data from ChEMBL 36 via Core Engine