Compound Detail
CHEMBL1793969
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CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](C(=O)Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL1793969 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ONHTZJLXGIZPCI-SRHNDFAOSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
2.62
ALogP
6
HBA
3
HBD
141.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL3626 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Histone deacetylase CHEMBL4740 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against histone deacetylase enzyme derived from partially pu... | 11206439 |
| Histone deacetylase | Ki | = | 200.0 | nM | 6.7 | Binding affinity towards HDAC enzyme derived from Eimeria tenella protozoa | 11206439 |
| Histone deacetylase | IC50 | = | 257.0 | nM | 6.59 | Inhibitory activity against histone deacetylase (HDAC) enzyme derived from parti... | 11206439 |
| Unchecked | Ki | = | 500.0 | nM | 6.3 | Binding affinity towards HDAC enzyme derived from chicken liver (CL) cells | 11206439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Histone deacetylase | 3 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Unchecked | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Plasmodium falciparum | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | Eimeria tenella | 1 |
| 11206439 | 10.1016/s0960-894x(00)00605-3 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine