Compound Detail
CHEMBL3357960
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N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3357960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSMXRFVWKYCAET-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.85
ALogP
5
HBA
3
HBD
151.0
PSA (Ų)
0.19
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Papain CHEMBL4779 | IC50 | 4.29 | 4.29 | 51160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Papain | IC50 | = | 51160.0 | nM | 4.29 | Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry | 24972724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24972724 | 10.1016/j.bmc.2014.06.001 | Papain | 1 |
Data from ChEMBL 36 via Core Engine