Compound Detail
CHEMBL75749
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N=C(N)Nc1ccc(CNC(=O)NCC(=O)O[C@H]2CCC[C@@H](OC(=O)CNC(=O)NCc3ccc(NC(=N)N)cc3)CCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL75749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFCDSLGQAHTBKQ-PSWAGMNNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
638.7
MW (Da)
1.77
ALogP
8
HBA
10
HBD
258.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase beta-1 CHEMBL2617 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase beta-1 | Ki | = | 2.0 | nM | 8.7 | Inhibitory potency against tryptase | 11055355 |
| Serine protease 1 | Ki | = | 78000.0 | nM | 4.11 | 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