Compound Detail
CHEMBL5790408
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COC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)Cc1ccc(CN2CCOCC2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL5790408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCAAICVTUFKIIQ-VPMBTQRSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
684.8
MW (Da)
2.40
ALogP
8
HBA
3
HBD
138.6
PSA (Ų)
0.17
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chymotrypsin-like protease CTRL-1 CHEMBL4873 | IC50 | 8.43 | 8.4 | 3.7 | 2 |
| Transmembrane protease serine 11D CHEMBL1795138 | IC50 | 6.31 | 6.29 | 490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chymotrypsin-like protease CTRL-1 | IC50 | = | 3.73 | nM | 8.43 | Proteasome-Activity Inhibitory Assay: Inhibition of the chymotrypsin-like (CT-L)... | - |
| Chymotrypsin-like protease CTRL-1 | IC50 | = | 4.26 | nM | 8.37 | Proteasome-Activity Inhibitory Assay: Inhibition of the chymotrypsin-like (CT-L)... | - |
| Transmembrane protease serine 11D | IC50 | = | 490.0 | nM | 6.31 | Proteasome-Activity Inhibitory Assay: Inhibition of the chymotrypsin-like (CT-L)... | - |
| Transmembrane protease serine 11D | IC50 | = | 542.0 | nM | 6.27 | Proteasome-Activity Inhibitory Assay: Inhibition of the chymotrypsin-like (CT-L)... | - |
Data from ChEMBL 36 via Core Engine