Compound Detail
CHEMBL77998
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N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCC5CCNCC5)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL77998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCRMWXPALBAKDE-QRRGNZNSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
726.9
MW (Da)
3.29
ALogP
8
HBA
6
HBD
197.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 240.0 | nM | 6.62 | Evaluated for its inhibitory potency against tryptase | 11055356 |
| Serine protease 1 | Ki | = | 80000.0 | nM | 4.1 | Compound was evaluated for its inhibitory potency against trypsin | 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