Compound Detail
CHEMBL342474
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Basic Information
| ChEMBL ID | CHEMBL342474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYVIAGDMQOYYQC-OUKQBFOZSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.93
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.3 | 7.245 | 50.0 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 7.19 | 6.9433 | 64.0 | 3 |
| NCI-H1299 CHEMBL612255 | IC50 | 6.1 | 6.1 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 50.0 | nM | 7.3 | Inhibitory activity against HCT116 human colon cell growth | 14521422 |
| Histone deacetylase | IC50 | = | 64.0 | nM | 7.19 | Inhibitory concentration against histone deacetylase | 14613312 |
| HCT-116 | IC50 | = | 64.0 | nM | 7.19 | Inhibitory concentration against HCT116 cells proliferation | 14613312 |
| Histone deacetylase | IC50 | = | 150.0 | nM | 6.82 | Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... | 14521422 |
| Histone deacetylase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human H1299 cells derived HDAC using biotin-labeled SGRGKGGKGLGKGG... | 29505935 |
| NCI-H1299 | IC50 | = | 800.0 | nM | 6.1 | Inhibitory activity against H1299 human lung carcinoma cell growth | 14521422 |
| NCI-H1299 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human NCI-H1299 cells after 72 hrs by MTS ass... | 29505935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521422 | 10.1021/jm030235w | Mus musculus | 3 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | HCT-116 | 1 |
| 14521422 | 10.1021/jm030235w | Histone deacetylase | 1 |
| 14521422 | 10.1021/jm030235w | NCI-H1299 | 1 |
| 14521422 | 10.1021/jm030235w | HCT-116 | 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