Compound Detail
CHEMBL3593413
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CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3593413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFXMQZVRILDSDW-XUFAZQDHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.7
MW (Da)
1.86
ALogP
7
HBA
4
HBD
112.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.37 | 7.37 | 42.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.16 | 7.16 | 69.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 3 | IC50 | = | 42.5 | nM | 7.37 | Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 2 | IC50 | = | 69.8 | nM | 7.16 | Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26054247 | 10.1016/j.bmc.2015.03.063 | Histone deacetylase 1 | 1 |
| 26054247 | 10.1016/j.bmc.2015.03.063 | Histone deacetylase 2 | 1 |
| 26054247 | 10.1016/j.bmc.2015.03.063 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine