Compound Detail
CHEMBL4295224
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Basic Information
| ChEMBL ID | CHEMBL4295224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIQHLZISLHNXGT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
4.99
ALogP
7
HBA
4
HBD
125.5
PSA (Ų)
0.16
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.56 | 5.56 | 2760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for ... | 30243158 |
| Histone deacetylase 6 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of HDAC6 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| Histone deacetylase 1 | IC50 | = | 155.0 | nM | 6.81 | Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate prei... | 30243158 |
| HCT-116 | IC50 | = | 1190.0 | nM | 5.92 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30243158 |
| MDA-MB-231 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30243158 |
| MCF7 | IC50 | = | 1710.0 | nM | 5.77 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30243158 |
| PC-3 | IC50 | = | 2760.0 | nM | 5.56 | 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