Compound Detail
CHEMBL4447701
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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL4447701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEAFOESGPVOKBP-AMEOFWRWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
2.43
ALogP
6
HBA
5
HBD
153.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 20S proteasome CHEMBL3831201 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| HeLa CHEMBL399 | IC50 | 4.53 | 4.53 | 29400.0 | 1 |
| BE(2)-C CHEMBL4483229 | IC50 | 4.36 | 4.36 | 43300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 20S proteasome | IC50 | = | 6.4 | nM | 8.19 | Inhibition of human 20S proteasome using Suc-LLVY-AMC as substrate measured ever... | 31801019 |
| HeLa | IC50 | = | 29400.0 | nM | 4.53 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31801019 |
| BE(2)-C | IC50 | = | 43300.0 | nM | 4.36 | Antiproliferative activity against human BE(2)-C cells assessed as reduction in ... | 31801019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31801019 | 10.1021/acs.jmedchem.9b01694 | BE(2)-C | 4 |
| 31801019 | 10.1021/acs.jmedchem.9b01694 | HeLa | 4 |
| 31801019 | 10.1021/acs.jmedchem.9b01694 | Candida albicans | 4 |
| 31801019 | 10.1021/acs.jmedchem.9b01694 | Unchecked | 1 |
| 31801019 | 10.1021/acs.jmedchem.9b01694 | 20S proteasome | 1 |
Data from ChEMBL 36 via Core Engine