Compound Detail
CHEMBL4590811
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCCN)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4590811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEBHEQAGJNWHLB-OOUDVJKPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
3722.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor XII CHEMBL2821 | Ki | 6.31 | 6.31 | 490.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 5.34 | 5.34 | 4540.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.21 | 5.21 | 6240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor XII | Ki | = | 490.0 | nM | 6.31 | Inhibition of factor 12a (unknown origin) using Ac-QRFRpNA as substrate incubate... | 27434175 |
| Plasminogen | Ki | = | 4540.0 | nM | 5.34 | Inhibition of plasmin (unknown origin) using Ac-RM(O2)YRpNA as substrate incubat... | 27434175 |
| Trypsin | Ki | = | 6240.0 | nM | 5.21 | Inhibition of trypsin (unknown origin) using Bz-FVRpNA as substrate incubated fo... | 27434175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor IX | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor X | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor XII | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Coagulation factor XI | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Plasminogen | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Trypsin | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Prothrombin | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Plasma kallikrein | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Tissue-type plasminogen activator | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Urokinase-type plasminogen activator | 1 |
| 27434175 | 10.1021/acs.jmedchem.6b00557 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine