Compound Detail
CHEMBL298256
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N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(C(=N)N)cc5)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL298256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FACNOXIVXQYGTJ-RNPORBBMSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
718.9
MW (Da)
2.97
ALogP
8
HBA
6
HBD
223.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 8.06 | 8.055 | 8.7 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.22 | 4.22 | 59500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 8.7 | nM | 8.06 | Inhibition of Tryptase in human mast cells | 11425524 |
| Tryptase | Ki | = | 9.0 | nM | 8.05 | Evaluated for its inhibitory potency against tryptase | 11055356 |
| Trypsin | Ki | = | 25000.0 | nM | 4.6 | Inhibition of trypsin in human mast cells | 11425524 |
| Serine protease 1 | Ki | = | 25000.0 | nM | 4.6 | Compound was evaluated for its inhibitory potency against trypsin | 11055356 |
| Prothrombin | Ki | = | 59500.0 | nM | 4.22 | Inhibition of thrombin in human mast cells | 11425524 |
| Prothrombin | Ki | = | 60000.0 | nM | 4.22 | Compound was evaluated for its inhibitory potency against thrombin | 11055356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Tryptase | 1 |
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Prothrombin | 1 |
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Plasminogen | 1 |
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Trypsin | 1 |
| 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