Compound Detail
CHEMBL3933593
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CCCCCC(=O)Nc1ccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1)NO
Basic Information
| ChEMBL ID | CHEMBL3933593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIWFZOVVOQQXFE-SNAWJCMRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
6.38
ALogP
10
HBA
5
HBD
156.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 27541357 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 4 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 1 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine