Compound Detail
CHEMBL3952364
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O=C(NO)c1cccc(NCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)c1
Basic Information
| ChEMBL ID | CHEMBL3952364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZDLFMMJBNUZNI-OWOJBTEDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
5.10
ALogP
9
HBA
4
HBD
126.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 2010.0 | nM | 5.7 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
| Histone deacetylase 6 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 3 |
| 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