Compound Detail
CHEMBL3964125
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O=C(O)CCCCCCC(=O)Nc1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
Basic Information
| ChEMBL ID | CHEMBL3964125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEDIJSKLNXIAPH-AATRIKPKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
665.8
MW (Da)
7.34
ALogP
9
HBA
4
HBD
143.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.31 | nM | 8.64 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... | 27541357 |
| Histone deacetylase 6 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 2700.0 | nM | 5.57 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 1 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 6 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine