Compound Detail
CHEMBL4564063
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4564063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WONGRAWCJSVHOJ-GYRZNHFHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
3560.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-4 CHEMBL4446 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-4 | Ki | = | 0.1 | nM | 10.0 | Inhibition of KLK4 (unknown origin) expressed in sf9 cells using Ac-FVQR-pNA as ... | 30613336 |
| Trypsin | Ki | = | 31.0 | nM | 7.51 | Inhibition of trypsin (unknown origin) using Bz-FVR-pNA as substrate preincubate... | 30613336 |
| Coagulation factor X | Ki | = | 500.0 | nM | 6.3 | Inhibition of factor 10a (unknown origin) using Ac-QRSR-pNA as substrate preincu... | 30613336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Unchecked | 8 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | ADMET | 2 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Kallikrein-4 | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Plasminogen | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Kallikrein-5 | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Kallikrein-7 | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Kallikrein-14 | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Coagulation factor X | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Prothrombin | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Plasma kallikrein | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Trypsin | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | Coagulation factor XII | 1 |
| 30613336 | 10.1021/acsmedchemlett.8b00422 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine