Compound Detail
CHEMBL4449010
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Basic Information
| ChEMBL ID | CHEMBL4449010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JFLHJFXOCSNLAL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
0.92
ALogP
5
HBA
5
HBD
119.6
PSA (Ų)
0.16
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.57 | 5.57 | 2690.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.5 | 5.5 | 3190.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 4.89 | 4.89 | 12780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 2690.0 | nM | 5.57 | Inhibition of human recombinant GSK3beta using GSM as substrate incubated for 30... | 30996781 |
| Glycogen synthase kinase-3 beta | IC50 | = | 2690.0 | nM | 5.57 | Inhibition of GSK-3beta (unknown origin) | 33346659 |
| Histone deacetylase 6 | IC50 | = | 3190.0 | nM | 5.5 | Inhibition of human recombinant his tagged HDAC6 expressed in baculovirus infect... | 30996781 |
| Histone deacetylase 6 | IC50 | = | 3190.0 | nM | 5.5 | Inhibition of HDAC6 (unknown origin) | 33346659 |
| Histone deacetylase 1 | IC50 | = | 12780.0 | nM | 4.89 | Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus infect... | 30996781 |
| Histone deacetylase 1 | IC50 | = | 12780.0 | nM | 4.89 | Inhibition of HDAC1 (unknown origin) | 33346659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996781 | 10.1021/acsmedchemlett.8b00507 | SH-SY5Y | 7 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | ADMET | 6 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Microglia | 3 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Glycogen synthase kinase-3 beta | 2 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Histone deacetylase | 2 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Histone deacetylase 6 | 2 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Histone deacetylase 1 | 1 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | Cerebellar granule neurone | 1 |
| 30996781 | 10.1021/acsmedchemlett.8b00507 | No relevant target | 1 |
| 33346659 | 10.1021/acs.jmedchem.0c00931 | Glycogen synthase kinase-3 beta | 1 |
| 33346659 | 10.1021/acs.jmedchem.0c00931 | Histone deacetylase 1 | 1 |
| 33346659 | 10.1021/acs.jmedchem.0c00931 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine