Compound Detail
CHEMBL3593412
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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)N1
Basic Information
| ChEMBL ID | CHEMBL3593412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQKNDWFOFDZZAH-MOFPVRERSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.9
MW (Da)
4.55
ALogP
8
HBA
3
HBD
129.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.51 | 6.385 | 309.7 | 4 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.48 | 6.48 | 332.4 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.47 | 6.47 | 340.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.33 | 6.33 | 471.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 309.74 | nM | 6.51 | Cytotoxicity against human NMC-797 cells assessed as cell viability after 48 hrs... | 26054247 |
| Histone deacetylase 3 | IC50 | = | 332.4 | nM | 6.48 | Inhibition of recombinant full-length HDAC3 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 1 | IC50 | = | 340.3 | nM | 6.47 | Inhibition of recombinant full-length HDAC1 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| Histone deacetylase 2 | IC50 | = | 471.8 | nM | 6.33 | Inhibition of recombinant full-length HDAC2 (unknown origin) using MAZ1600/MAZ16... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... | 26054247 |
| NON-PROTEIN TARGET | IC50 | = | 545.76 | nM | 6.26 | Cytotoxicity against human NMC-10326 cells assessed as cell viability after 48 h... | 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