Compound Detail
CHEMBL2407725
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Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)S2)cc1
Basic Information
| ChEMBL ID | CHEMBL2407725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATSHIQNIJWBDQY-SVBPBHIXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
6.20
ALogP
5
HBA
3
HBD
79.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 6.41 | 6.41 | 388.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.27 | 6.27 | 538.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 | IC50 | = | 388.0 | nM | 6.41 | Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate in... | 23829483 |
| Histone deacetylase 2 | IC50 | = | 538.0 | nM | 6.27 | Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL... | 23829483 |
| Histone deacetylase 8 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli B... | 23829483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23829483 | 10.1021/jm400634n | Histone deacetylase 1 | 1 |
| 23829483 | 10.1021/jm400634n | Histone deacetylase 8 | 1 |
| 23829483 | 10.1021/jm400634n | Histone deacetylase 6 | 1 |
| 23829483 | 10.1021/jm400634n | Histone deacetylase 3/NCoR1 | 1 |
| 23829483 | 10.1021/jm400634n | Histone deacetylase 2 | 1 |
Data from ChEMBL 36 via Core Engine