Compound Detail
CHEMBL2407735
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Basic Information
| ChEMBL ID | CHEMBL2407735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOVGTEFLPRZPLH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
2.71
ALogP
5
HBA
4
HBD
108.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 CHEMBL3038484 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/NCoR1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate in... | 23829483 |
| Histone deacetylase 2 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL... | 23829483 |
| Histone deacetylase 8 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli B... | 23829483 |
| HCT-116 | IC50 | = | 16600.0 | nM | 4.78 | Cytotoxicity against human HCT116 cells assessed as growth inhibition by measuri... | 23829483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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