Compound Detail
CHEMBL448786
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N=C(N)c1ccc(CCC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)CCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL448786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZSTYZLOARLHRK-MEKGRNQZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
716.9
MW (Da)
3.47
ALogP
8
HBA
4
HBD
199.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
| Plasminogen CHEMBL1801 | Ki | 4.18 | 4.18 | 66000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 0.4 | nM | 9.4 | Evaluated for its inhibitory potency against tryptase | 11055356 |
| Serine protease 1 | Ki | = | 21000.0 | nM | 4.68 | Compound was evaluated for its inhibitory potency against trypsin | 11055356 |
| Prothrombin | Ki | = | 29000.0 | nM | 4.54 | Compound was evaluated for its inhibitory potency against thrombin | 11055356 |
| Plasminogen | Ki | = | 66000.0 | nM | 4.18 | Compound was evaluated for its inhibitory potency against plasmin | 11055356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Tryptase | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Serine protease 1 | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Prothrombin | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine