Compound Detail
CHEMBL2407736
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Basic Information
| ChEMBL ID | CHEMBL2407736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMTJEOJSDFUEKT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
2.84
ALogP
5
HBA
4
HBD
108.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.74 | 4.74 | 18200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate in... | 23829483 |
| Histone deacetylase 2 | IC50 | = | 56.0 | nM | 7.25 | Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL... | 23829483 |
| Histone deacetylase 1 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expresse... | 23829483 |
| Histone deacetylase 8 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli B... | 23829483 |
| HCT-116 | IC50 | = | 18200.0 | nM | 4.74 | Cytotoxicity against human HCT116 cells assessed as growth inhibition by measuri... | 23829483 |
| MCF7 | IC50 | = | 30100.0 | nM | 4.52 | Cytotoxicity against human MCF7 cells assessed as growth inhibition by measuring... | 23829483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23829483 | 10.1021/jm400634n | Jurkat | 9 |
| 23829483 | 10.1021/jm400634n | HeLa | 2 |
| 23829483 | 10.1021/jm400634n | Histone deacetylase | 2 |
| 23829483 | 10.1021/jm400634n | MCF7 | 1 |
| 23829483 | 10.1021/jm400634n | HCT-116 | 1 |
| 23829483 | 10.1021/jm400634n | DU-145 | 1 |
| 23829483 | 10.1021/jm400634n | A549 | 1 |
| 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