Compound Detail
CHEMBL296733
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NCC1CCN(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)N5CCC(CN)CC5)CC4)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL296733 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYHDIRDOEUMGPH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
698.9
MW (Da)
3.14
ALogP
8
HBA
4
HBD
175.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 24.0 | nM | 7.62 | 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 |
| 11425524 | 10.1016/s0960-894x(01)00254-2 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine