Compound Detail
CHEMBL4860000
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
Basic Information
| ChEMBL ID | CHEMBL4860000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHFNZFBCEYQJMW-ZWXJPIIXSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
613.9
MW (Da)
6.93
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
EC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.85 | 7.825 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 312.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.06 | nM | 10.22 | Inhibition of HDAC3 (unknown origin) | 34091041 |
| Histone deacetylase 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of HDAC1 (unknown origin) | 34091041 |
| Histone deacetylase 2 | IC50 | = | 0.43 | nM | 9.37 | Inhibition of HDAC2 (unknown origin) | 34091041 |
| Human immunodeficiency virus | EC50 | = | 14.0 | nM | 7.85 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 34091041 |
| Human immunodeficiency virus | EC50 | = | 16.0 | nM | 7.8 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 34091041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34091041 | 10.1016/j.bmcl.2021.128168 | Human immunodeficiency virus | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | ADMET | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Unchecked | 2 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 1 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 2 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 3 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 6 | 1 |
| 34091041 | 10.1016/j.bmcl.2021.128168 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine