Compound Detail
CHEMBL3593408
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CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL3593408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYIDUKTYJBIPIN-RKLUHIBISA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
4.97
ALogP
9
HBA
2
HBD
126.8
PSA (Ų)
0.20
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.53 | 7.4725 | 29.6 | 4 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.69 | 6.69 | 203.6 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.48 | 6.48 | 332.1 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.46 | 6.46 | 349.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 29.58 | nM | 7.53 | Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 38.0 | nM | 7.42 | Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 37.84 | nM | 7.42 | Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... | 26054247 |
| Histone deacetylase 1 | IC50 | = | 203.6 | nM | 6.69 | Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 3 | IC50 | = | 332.1 | nM | 6.48 | Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 2 | IC50 | = | 349.5 | nM | 6.46 | 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 | NON-PROTEIN TARGET | 4 |
| 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