Compound Detail
CHEMBL406192
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N=C(N)N1CCC(CCNC(=O)CNC(=O)OCc2ccc(COC(=O)NCC(=O)NCCC3CCN(C(=N)N)CC3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL406192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKLWQXQJUPEMMU-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.8
MW (Da)
0.36
ALogP
8
HBA
8
HBD
241.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 110.0 | nM | 6.96 | Inhibition of Tryptase in human mast cells | 11425524 |
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 |
Data from ChEMBL 36 via Core Engine