Compound Detail
CHEMBL3623776
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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3623776 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PJWRVDWTVAOOQV-JWCAMHMTSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
1452.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-14 CHEMBL2641 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Trypsin CHEMBL2095204 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Kallikrein-5 CHEMBL4447 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Kallikrein-7 CHEMBL2443 | Ki | 7.78 | 7.78 | 16.8 | 1 |
| Cathepsin G CHEMBL4071 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-14 | Ki | = | 0.4 | nM | 9.4 | Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA su... | 26393374 |
| Trypsin | Ki | = | 0.7 | nM | 9.15 | Inhibition of trypsin (unknown origin) | 26393374 |
| Kallikrein-5 | Ki | = | 2.1 | nM | 8.68 | Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YR... | 26393374 |
| Kallikrein-7 | Ki | = | 16.8 | nM | 7.78 | Inhibition of KLK7 (unknown origin) expressed in Pichia pastoris X33 using KHLY-... | 26393374 |
| Cathepsin G | Ki | = | 490.0 | nM | 6.31 | Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins | 28045523 |
| Transmembrane protease serine 6 | Ki | = | 13600.0 | nM | 4.87 | Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrop... | 26393374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-14 | 2 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Trypsin | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-7 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-5 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Transmembrane protease serine 6 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Coagulation factor XII | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Coagulation factor XI | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Plasminogen | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Kallikrein-4 | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Suppressor of tumorigenicity 14 protein | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Unchecked | 1 |
| 26393374 | 10.1021/acs.jmedchem.5b01148 | Serine protease 1 | 1 |
| 28045523 | 10.1021/acs.jmedchem.6b01509 | Cathepsin G | 1 |
Data from ChEMBL 36 via Core Engine