Compound Detail
CHEMBL4867665
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(O)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4867665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTWPJSNVYHZOPL-RDGATRHJSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.22
ALogP
6
HBA
5
HBD
141.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | IC50 | 5.89 | 5.4567 | 1300.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0001 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... | 33854701 |
| Histone deacetylase 3 | IC50 | = | 4.7 | nM | 8.33 | Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... | 33854701 |
| Histone deacetylase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of class 1 HDAC in quiescent human primary T-cell model of VSV-G pseu... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 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 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Cytochrome P450 2C9 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | Cytochrome P450 3A4 | 1 |
| 33854701 | 10.1021/acsmedchemlett.1c00074 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine