Compound Detail
CHEMBL4872186
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CCCC[C@H](NC(=O)[C@H](C)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4872186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVQXATPGALYVDI-DWXRJYCRSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
6.58
ALogP
5
HBA
3
HBD
104.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.33
EC50 1 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Class 1 histone deacetylase CHEMBL4523988 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human ... | 33854701 |
| Histone deacetylase 2 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human ... | 33854701 |
| Histone deacetylase 3 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cel... | 33854701 |
| Class 1 histone deacetylase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of class 1 HDAC in human Jurkat 2C4 model of HIV latency assessed as ... | 33854701 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2900.0 | nM | 5.54 | Activation of PXR (unknown origin) expressed in human DPX2 cells co-expressing l... | 33854701 |
| Cytochrome P450 2C9 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP2C9 in human liver microsomes assessed as reduction in 4'-hydro... | 33854701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Class 1 histone deacetylase | 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 |
Data from ChEMBL 36 via Core Engine