Compound Detail
CHEMBL4091233
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Basic Information
| ChEMBL ID | CHEMBL4091233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUDWZNDDTLRWKX-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.24
ALogP
7
HBA
4
HBD
137.8
PSA (Ų)
0.13
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.05
Kd 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.06 | 6.06 | 865.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed i... | 28953386 |
| Histone deacetylase 1 | IC50 | = | 265.0 | nM | 6.58 | Inhibition of C-terminal FLAG His tagged full length human recombinant HDAC1 (1 ... | 28953386 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 865.0 | nM | 6.06 | Inhibition of human JAK2 using poly[Glu:Tyr] as substrate in presence of [gamma-... | 28953386 |
| Tyrosine-protein kinase JAK2 | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to N-terminal His tagged human recombinant JAK2 (1014 to 1132 r... | 28953386 |
| HCT-116 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 28953386 |
| MDA-MB-231 | IC50 | = | 70000.0 | nM | 4.16 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 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 | HCT-116 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MDA-MB-231 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MCF7 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine