Compound Detail
CHEMBL2375871
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Basic Information
| ChEMBL ID | CHEMBL2375871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGLDDIIVHRYURD-AATRIKPKSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.5
MW (Da)
3.51
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.02 | 9.02 | 0.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.95 | nM | 9.02 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Inhibition of mouse liver HDAC by fluorescence assay | 23538115 |
| Histone deacetylase 3 | IC50 | = | 1.2 | nM | 8.92 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 6 | IC50 | = | 1.7 | nM | 8.77 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
| Histone deacetylase 2 | IC50 | = | 7.8 | nM | 8.11 | HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23538115 | 10.1016/j.bmcl.2013.03.002 | U-251 | 1 |
| 23538115 | 10.1016/j.bmcl.2013.03.002 | HCT-116 | 1 |
| 23538115 | 10.1016/j.bmcl.2013.03.002 | NCI-H460 | 1 |
| 23538115 | 10.1016/j.bmcl.2013.03.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine