Compound Detail
CHEMBL4568644
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Basic Information
| ChEMBL ID | CHEMBL4568644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOTYCIDCULWABO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
419.9
MW (Da)
3.63
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.25 | 6.25 | 569.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Histone deacetylase 6 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 30901208 |
| Histone deacetylase | IC50 | = | 569.0 | nM | 6.25 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... | 30901208 |
| Histone deacetylase 2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... | 30901208 |
| Histone deacetylase 8 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as subst... | 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