Compound Detail
CHEMBL274445
TRAPOXIN A Enter ChEMBL ID:
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O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C1CO1
Basic Information
| ChEMBL ID | CHEMBL274445 |
| Name | TRAPOXIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXVXXETYXSPSOA-FTVDGDNDSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
2.24
ALogP
6
HBA
3
HBD
137.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.09
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase HD2 CHEMBL4919 | IC50 | 8.0 | 8.0 | 10.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | EC50 | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase HD2 | IC50 | = | 10.0 | nM | 8.0 | Concentration required for inhibition of histone deacetylase HD2 in vitro. | 14971890 |
| Histone deacetylase HD2 | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration against maize histone deacetylase 2 | 15857140 |
| Histone deacetylase 1 | EC50 | = | 820.0 | nM | 6.09 | Inhibition of Histone deacetylase 1 induced acetylated histone in mammalian cell... | 14584932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584932 | 10.1021/jm034167p | Histone deacetylase 1 | 1 |
| 14584932 | 10.1021/jm034167p | Histone deacetylase 6 | 1 |
| 14971890 | 10.1021/jm030990+ | Histone deacetylase HD2 | 1 |
| 15857140 | 10.1021/jm049002a | Histone deacetylase HD2 | 1 |
| 24999749 | 10.1021/np500387h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine