Compound Detail
CHEMBL2000089
TRAPOXIN B Enter ChEMBL ID:
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O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCCC(=O)[C@@H]2CO2)C(=O)N[C@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2000089 |
| Name | TRAPOXIN B |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LLOKIGWPNVSDGJ-AFBVCZJXSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
588.7
MW (Da)
1.85
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Histone deacetylase CHEMBL2093865 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Histone deacetylase 1 CHEMBL4001 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of recombinant HDAC1 transfected in mouse NIH/3T3 assessed as [3H]ace... | 19362838 |
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against HCT116 human colon cell growth | 14521422 |
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Concentration required to inhibit the HCT116 cell growth by 50%. | 11831887 |
| NCI-H1299 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against H1299 human lung carcinoma cell growth | 14521422 |
| Histone deacetylase | IC50 | = | 4.0 | nM | 8.4 | Concentration required to inhibit the partially purified HDAC enzyme by 50% obta... | 11831887 |
| Histone deacetylase HD2 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against histone deacetylase activity | 11405644 |
| Histone deacetylase HD2 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against maize histone deacetylase 2 | 15857140 |
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibitory concentration gainst Histone deacetylase 1 derived from NIH3T3 cells | 15163181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831887 | 10.1021/jm015568c | Histone deacetylase | 3 |
| 15163181 | 10.1021/jm030222i | Histone deacetylase 1 | 1 |
| 11405644 | 10.1021/jm015515v | Histone deacetylase HD2 | 1 |
| 14521422 | 10.1021/jm030235w | Histone deacetylase | 1 |
| 14521422 | 10.1021/jm030235w | NCI-H1299 | 1 |
| 14521422 | 10.1021/jm030235w | HCT-116 | 1 |
| 11831887 | 10.1021/jm015568c | HCT-116 | 1 |
| 15857140 | 10.1021/jm049002a | Histone deacetylase HD2 | 1 |
| 19362838 | 10.1016/j.bmcl.2009.03.085 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine