Compound Detail
CHEMBL4633968
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Cc1coc(C(=O)CCCCC[C@H](NC(=O)C2CCN(C)CC2)c2ncc(-c3ccc(F)cc3)[nH]2)n1
Basic Information
| ChEMBL ID | CHEMBL4633968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPTHKGNCOWCZQD-QFIPXVFZSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.84
ALogP
6
HBA
2
HBD
104.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
EC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK29... | 32676157 |
| Histone deacetylase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in bacul... | 32676157 |
| Histone deacetylase 3/NCoR1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (... | 32676157 |
| Class 1 histone deacetylase | EC50 | = | 2300.0 | nM | 5.64 | Inhibition of class 1 HDAC in human Jurkat model of HIV latency assessed as reac... | 32676157 |
| Histone deacetylase 8 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human recombinant HDAC8 expressed in Escherichia coli using FLUOR ... | 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