Compound Detail
CHEMBL344227
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Basic Information
| ChEMBL ID | CHEMBL344227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLUZDKXBTNQWOL-MDZDMXLPSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
3.02
ALogP
3
HBA
4
HBD
77.2
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.2 | 7.2 | 63.0 | 2 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.4 | 6.4 | 400.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.56 | 4.56 | 27460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of HDAC1 | 21650221 |
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against HCT116 human colon cell growth | 14521422 |
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 21650221 |
| Histone deacetylase | IC50 | = | 63.0 | nM | 7.2 | Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... | 14521422 |
| Histone deacetylase | IC50 | = | 63.0 | nM | 7.2 | Inhibition of human H1299 cells derived HDAC using biotin-labeled SGRGKGGKGLGKGG... | 29505935 |
| NCI-H1299 | IC50 | = | 400.0 | nM | 6.4 | Inhibitory activity against H1299 human lung carcinoma cell growth | 14521422 |
| NCI-H1299 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs by MTS ass... | 29505935 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 27460.0 | nM | 4.56 | Inhibition of human ERG by radioligand binding assay | 21650221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521422 | 10.1021/jm030235w | Mus musculus | 15 |
| 14521422 | 10.1021/jm030235w | Histone deacetylase | 1 |
| 14521422 | 10.1021/jm030235w | NCI-H1299 | 1 |
| 14521422 | 10.1021/jm030235w | HCT-116 | 1 |
| 21650221 | 10.1021/jm200388e | Histone deacetylase 1 | 1 |
| 21650221 | 10.1021/jm200388e | HCT-116 | 1 |
| 21650221 | 10.1021/jm200388e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21650221 | 10.1021/jm200388e | ADMET | 1 |
| 21650221 | 10.1021/jm200388e | No relevant target | 1 |
| 29505935 | 10.1016/j.ejmech.2018.02.065 | NCI-H1299 | 1 |
| 29505935 | 10.1016/j.ejmech.2018.02.065 | Histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine