Compound Detail
CHEMBL4084049
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O=C(CCCCCCC(=O)Nc1ccc(NC(=O)CCCn2cc(-c3ncnc4[nH]ccc34)cn2)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL4084049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNKDRJPQOULABN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
4.02
ALogP
8
HBA
5
HBD
166.9
PSA (Ų)
0.09
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Kd 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of N-terminal GST tagged human HDAC6 (1 to 1215 residues) expressed i... | 28953386 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1200.0 | nM | 5.92 | 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 |
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 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MCF7 | 1 |
| 28953386 | 10.1021/acs.jmedchem.7b00678 | MDA-MB-231 | 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