Compound Detail
CHEMBL4642518
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4642518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYGVGPGFPDQQRX-RSXGOPAZSA-N |
6
Targets
7
Activities
2
Assay Types
11
PK Parameters
8
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 9.72
EC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 7.58 | 7.33 | 26.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.47 | 5.47 | 3379.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1116.57 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 957.06 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 8.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 630.0 | nM | Rattus norvegicus |
| Cmax | 690.0 | nM | Canis lupus familiaris |
| Cmax | 627.0 | nM | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| F | 22.4 | % | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Rattus norvegicus |
| T1/2 | 7.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of HDAC1 (unknown origin) | 32331932 |
| Histone deacetylase 3 | IC50 | = | 0.19 | nM | 9.72 | Inhibition of HDAC3 (unknown origin) | 32331932 |
| Histone deacetylase 2 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of HDAC2 (unknown origin) | 32331932 |
| Human immunodeficiency virus | EC50 | = | 26.0 | nM | 7.58 | Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... | 32331932 |
| Human immunodeficiency virus | EC50 | = | 83.0 | nM | 7.08 | Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... | 32331932 |
| Histone deacetylase 6 | IC50 | = | 157.0 | nM | 6.8 | Inhibition of HDAC6 (unknown origin) | 32331932 |
| Histone deacetylase 8 | IC50 | = | 3379.0 | nM | 5.47 | Inhibition of HDAC8 (unknown origin) | 32331932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32331932 | 10.1016/j.bmcl.2020.127197 | ADMET | 10 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | ADMET | 5 |
| 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