Compound Detail
CHEMBL4547050
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](N)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4547050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXCYORRQBGIHCT-NTNLIPOVSA-N |
| Parent Compound | CHEMBL4594676 |
| Active Moiety | CHEMBL4594676 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
667.8
MW (Da)
1.17
ALogP
8
HBA
7
HBD
198.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 7.89 | 7.89 | 12.8 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.61 | 4.61 | 24500.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.22 | 4.22 | 60800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 12.8 | nM | 7.89 | Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixo... | 27280436 |
| Plasma kallikrein | Ki | = | 24500.0 | nM | 4.61 | Inhibition of human plasma kallikrein using Mes-DArg-Pro-Arg-AMC as substrate by... | 27280436 |
| Prothrombin | Ki | = | 60800.0 | nM | 4.22 | Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon pl... | 27280436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasma kallikrein | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Plasminogen | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Prothrombin | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Coagulation factor X | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Vitamin K-dependent protein C | 1 |
| 27280436 | 10.1021/acs.jmedchem.6b00606 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine