Compound Detail
CHEMBL4637397
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CCC(=O)CCCCC[C@H](NC(=O)[C@@H]1CC12CCCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4637397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSFZZBKQLOPCMF-WHOSBYHWSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
5.45
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
EC50 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 6.59 | 6.295 | 257.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.04 | 5.04 | 9186.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of HDAC3 (unknown origin) | 32331932 |
| Histone deacetylase 1 | IC50 | = | 5.4 | nM | 8.27 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 24.6 | nM | 7.61 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 257.0 | nM | 6.59 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Histone deacetylase 6 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 1008.0 | nM | 6.0 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 8 | IC50 | = | 9186.0 | nM | 5.04 | Inhibition of HDAC8 (unknown origin) | 32331932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32331932 | 10.1016/j.bmcl.2020.127197 | Human immunodeficiency virus | 2 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 1 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 2 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 3 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 6 | 1 |
| 32331932 | 10.1016/j.bmcl.2020.127197 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine