Compound Detail
CHEMBL79545
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N=C(N)Nc1ccc(CNC(=O)CCCC(=O)NCc2ccc(CNC(=O)CCCC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL79545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQFPKMGNYBQKII-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
2.50
ALogP
6
HBA
10
HBD
240.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 100.0 | nM | 7.0 | Inhibitory potency against tryptase | 11055355 |
| Serine protease 1 | Ki | = | 70000.0 | nM | 4.16 | Inhibitory potency against trypsin | 11055355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Tryptase beta-1 | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Serine protease 1 | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Prothrombin | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine