Compound Detail
CHEMBL3237860
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CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H]1C[C@@H]1C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3237860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUZQDEBWPUFQAF-RBFWQIJRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.90
ALogP
6
HBA
3
HBD
122.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 26S proteasome CHEMBL2364701 | IC50 | 8.24 | 8.24 | 5.7 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.74 | 5.74 | 1820.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 26S proteasome | IC50 | = | 5.7 | nM | 8.24 | Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-... | 24524217 |
| 26S proteasome | IC50 | = | 5.7 | nM | 8.24 | Inhibition of chymotrypsin-like of human 20S proteasome using chromophoric Suc-L... | 24814885 |
| HCT-116 | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of human HCT116 cell growth | 24524217 |
| HCT-116 | IC50 | = | 1820.0 | nM | 5.74 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... | 24814885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24524217 | 10.1021/jm500045x | 26S proteasome | 1 |
| 24524217 | 10.1021/jm500045x | HCT-116 | 1 |
| 24814885 | 10.1016/j.bmc.2014.04.032 | 26S proteasome | 1 |
| 24814885 | 10.1016/j.bmc.2014.04.032 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine