Compound Detail
CHEMBL100227
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL100227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROEVJNVNQYBLEQ-RDJZCZTQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
0.59
ALogP
6
HBA
4
HBD
149.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Ki 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human adenovirus 2 CHEMBL613715 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Human adenovirus 2 CHEMBL613715 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human adenovirus 2 | IC50 | = | 10000.0 | nM | 5.0 | Compound was tested for inhibition of Adenovirus type 2 proteinase | - |
| Human adenovirus 2 | Ki | = | 16000.0 | nM | 4.8 | Compound was tested for noncompetitive inhibition of Adenovirus type 2 proteinas... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)00452-L | Human adenovirus 2 | 3 |
Data from ChEMBL 36 via Core Engine