Compound Detail
CHEMBL2417780
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Basic Information
| ChEMBL ID | CHEMBL2417780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOTBTKMTPIXLNL-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
2.51
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.21
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| Histone deacetylase 6 CHEMBL3101 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| Histone deacetylase 1 CHEMBL2915 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 8 | IC50 | = | 794.33 | nM | 6.1 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
| Histone deacetylase 6 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of FLAG-tagged HDAC6 in rat liver extract using alpha-Ac tubulin as s... | 23627282 |
| Histone deacetylase 1 | IC50 | = | 28600.0 | nM | 4.54 | Inhibition of FLAG-tagged HDAC1 in rat liver extract using fluorescent small mol... | 23627282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23627282 | 10.1021/jm4001659 | Histone deacetylase 6 | 1 |
| 23627282 | 10.1021/jm4001659 | Histone deacetylase 1 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine