Compound Detail
CHEMBL2371007
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2371007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVAMCPMMTPHGBZ-VRFIERSRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
626.8
MW (Da)
1.59
ALogP
8
HBA
5
HBD
171.1
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Histone deacetylase CHEMBL3626 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 0.2 | nM | 9.7 | Inhibitory concentration against human Histone deacetylase in Hela cells | 14613312 |
| Histone deacetylase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration determined against Histone deacetylase from Eimeria ten... | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 2 |
| 14613312 | 10.1021/jm0303094 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine