Compound Detail
CHEMBL3605502
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Basic Information
| ChEMBL ID | CHEMBL3605502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIKRXEASUUGCMM-NRFANRHFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.74
ALogP
5
HBA
3
HBD
88.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.72 | 6.72 | 192.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs b... | 26287310 |
| Histone deacetylase 1 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of C-flagged recombinant HDAC1 (unknown origin) pre-incubated for 1 h... | 26287310 |
| Histone deacetylase 2 | IC50 | = | 192.0 | nM | 6.72 | Inhibition of His-tagged recombinant HDAC2 (1 to 488 residues) (unknown origin) ... | 26287310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26287310 | 10.1021/acs.jmedchem.5b00545 | PC-3 | 4 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | U-937 | 4 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | No relevant target | 3 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 3 | 2 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase | 2 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 1 | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 2 | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 6 | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Histone deacetylase 8 | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | ADMET | 1 |
| 26287310 | 10.1021/acs.jmedchem.5b00545 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine