Compound Detail
CHEMBL4070306
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Basic Information
| ChEMBL ID | CHEMBL4070306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTYLHDTWWNMYTC-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.84
ALogP
6
HBA
3
HBD
108.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.39 | 4.39 | 41100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.26 | 4.26 | 54300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-... | 28953386 |
| Histone deacetylase 6 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed i... | 28953386 |
| Histone deacetylase 1 | IC50 | = | 3540.0 | nM | 5.45 | Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 ... | 28953386 |
| MDA-MB-231 | IC50 | = | 12900.0 | nM | 4.89 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 28953386 |
| MCF7 | IC50 | = | 13300.0 | nM | 4.88 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 28953386 |
| HCT-116 | IC50 | = | 41100.0 | nM | 4.39 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 28953386 |
| PC-3 | IC50 | = | 54300.0 | nM | 4.26 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 28953386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28953386 | 10.1021/acs.jmedchem.7b00678 | Tyrosine-protein kinase JAK2 | 3 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | Histone deacetylase 6 | 2 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | Histone deacetylase 1 | 2 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MDA-MB-231 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MCF7 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | HCT-116 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine