Compound Detail
CHEMBL4563723
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
Basic Information
| ChEMBL ID | CHEMBL4563723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNKJPJGMCVHDMW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
4.12
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 30901208 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Histone deacetylase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... | 30901208 |
| Histone deacetylase 8 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as subst... | 30901208 |
| Histone deacetylase 2 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 30901208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK2 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase 2 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase 6 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine