Compound Detail
CHEMBL180911
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Basic Information
| ChEMBL ID | CHEMBL180911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGOHSANPZHQNKM-UHFFFAOYSA-N |
7
Targets
10
Activities
1
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
323.5
MW (Da)
1.70
ALogP
4
HBA
3
HBD
61.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.19 | 5.19 | 6460.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1368.24 | ng.hr.mL-1 | Mus musculus |
| CL | 4.87 | L/hr | Mus musculus |
| Cmax | 1540.0 | nM | Mus musculus |
| T1/2 | 1.283 | hr | Homo sapiens |
| T1/2 | 2.883 | hr | Mus musculus |
| T1/2 | 1.483 | hr | Sus scrofa |
| T1/2 | 1.65 | hr | Rattus norvegicus |
| T1/2 | 1.133 | hr | Homo sapiens |
| T1/2 | 0.7167 | hr | Canis lupus familiaris |
| T1/2 | 1.167 | hr | Rattus norvegicus |
| T1/2 | 1.98 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 114.0 | nM | 6.94 | Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Unchecked | IC50 | = | 200.0 | nM | 6.7 | Inhibition of HDAC | 18247554 |
| Histone deacetylase 1 | IC50 | = | 1080.0 | nM | 5.97 | Inhibition of His-tagged HDAC1 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Polyamine deacetylase HDAC10 | IC50 | = | 1540.0 | nM | 5.81 | Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based ass... | 17539623 |
| Histone deacetylase 2 | IC50 | = | 6460.0 | nM | 5.19 | Inhibition of His-tagged HDAC2 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Histone deacetylase 8 | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of His-tagged HDAC8 expressed in Sf9 cells by fluorescence-based assa... | 17539623 |
| Homo sapiens | IC50 | = | 100000.0 | nM | 4.0 | Antiproliferative activity against SQ-20B cancer cells | 15713393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33035922 | 10.1016/j.ejmech.2020.112887 | ADMET | 15 |
| 33035922 | 10.1016/j.ejmech.2020.112887 | No relevant target | 3 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | HeLa | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Homo sapiens | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | MCF7 | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | Histone deacetylase | 1 |
| 15713393 | 10.1016/j.bmcl.2005.01.006 | PC-3 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 1 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 2 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 8 | 1 |
| 17539623 | 10.1021/jm070178x | Polyamine deacetylase HDAC10 | 1 |
| 17539623 | 10.1021/jm070178x | Histone deacetylase 6 | 1 |
| 18247554 | 10.1021/jm7011408 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine