Compound Detail
CHEMBL4647164
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Basic Information
| ChEMBL ID | CHEMBL4647164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMODMXNTOJTCLH-IBGZPJMESA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.42
ALogP
8
HBA
1
HBD
114.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
EC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.0 | 7.0 | 101.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (... | 32676157 |
| Histone deacetylase 1 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK29... | 32676157 |
| Histone deacetylase 2 | IC50 | = | 101.0 | nM | 7.0 | Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in bacul... | 32676157 |
| Class 1 histone deacetylase | EC50 | = | 2100.0 | nM | 5.68 | Inhibition of class 1 HDAC in human Jurkat model of HIV latency assessed as reac... | 32676157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Class 1 histone deacetylase | 2 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 1 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 2 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 3/NCoR1 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 6 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine