Compound Detail
CHEMBL111806
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Basic Information
| ChEMBL ID | CHEMBL111806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNRRQLIZKKTJIO-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
279.4
MW (Da)
3.86
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.15
EC50 1 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 5.15 | 5.15 | 7100.0 | 3 |
| NCI-H460 CHEMBL396 | EC50 | 4.44 | 4.44 | 36000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 7100.0 | nM | 5.15 | In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa... | 15149697 |
| Histone deacetylase | IC50 | = | 7100.0 | nM | 5.15 | Inhibitory concentration against human histone deacetylase | 15715470 |
| Histone deacetylase | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of HDAC from human HeLa cells | 18247554 |
| NCI-H460 | EC50 | = | 36000.0 | nM | 4.44 | Inhibition of human lung cancer NCI-H460 cell growth | 15715470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715470 | 10.1021/jm049207j | Histone deacetylase | 2 |
| 15149697 | 10.1016/j.bmcl.2004.03.063 | Histone deacetylase | 1 |
| 15715470 | 10.1021/jm049207j | NCI-H460 | 1 |
| 18247554 | 10.1021/jm7011408 | Histone deacetylase | 1 |
| 25233084 | 10.1021/jm5008209 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine