Compound Detail
CHEMBL42900
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N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCCCCN)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL42900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJUPAZWABXENNS-HNRBIFIRSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
686.9
MW (Da)
2.64
ALogP
8
HBA
6
HBD
211.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 9.3 | 9.3 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 0.5 | nM | 9.3 | Inhibition of Tryptase in human mast cells | 11425524 |
| Tryptase | Ki | = | 0.5 | nM | 9.3 | Evaluated for its inhibitory potency against tryptase | 11055356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Tryptase | 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