Compound Detail
CHEMBL4873847
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CCC(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2cn(OC)c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4873847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWOGUUIOCYMBPV-SGTPJKRGSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
3.07
ALogP
7
HBA
3
HBD
138.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | IC50 | 6.92 | 6.14 | 120.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0045 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... | 33854701 |
| Histone deacetylase 3 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... | 33854701 |
| Histone deacetylase 2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 120.0 | nM | 6.92 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 590.0 | nM | 6.23 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of class 1 HDAC in quiescent human primary T-cell model of VSV-G pseu... | 33854701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Class 1 histone deacetylase | 3 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 1 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 2 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Histone deacetylase 3 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine