Compound Detail
CHEMBL3329622
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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSSC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL3329622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CALHFQHOBJNLIX-RSBYQUQBSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
5.03
ALogP
14
HBA
3
HBD
174.4
PSA (Ų)
0.10
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 11 CHEMBL3310 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 11 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of HDAC11 (unknown origin) incubated for 3 hrs in presence of BSA and... | 25147612 |
| Histone deacetylase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of HDAC1 (unknown origin) incubated for 30 mins in presence of BSA an... | 25147612 |
| Polyamine deacetylase HDAC10 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of HDAC10 (unknown origin) incubated for 30 mins in presence of BSA a... | 25147612 |
| Histone deacetylase 3 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of HDAC3 (unknown origin) incubated for 30 mins in presence of BSA an... | 25147612 |
| Histone deacetylase 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of HDAC2 (unknown origin) incubated for 30 mins in presence of BSA an... | 25147612 |
| NON-PROTEIN TARGET | IC50 | = | 13.0 | nM | 7.89 | Antiproliferative activity against human HCT116 cells after 48 hrs in presence o... | 25147612 |
| Histone deacetylase 6 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of HDAC6 (unknown origin) incubated for 30 mins in presence of BSA an... | 25147612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25147612 | 10.1021/ml500170r | Histone deacetylase 9 | 2 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 7 | 2 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 5 | 2 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 4 | 2 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 2 | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 1 | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 8 | 1 |
| 25147612 | 10.1021/ml500170r | NON-PROTEIN TARGET | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 11 | 1 |
| 25147612 | 10.1021/ml500170r | Polyamine deacetylase HDAC10 | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 6 | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase 3 | 1 |
| 25147612 | 10.1021/ml500170r | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine