Compound Detail
CHEMBL42899
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N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCCC5CCNCC5)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL42899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCYMMXPTRFITIK-QRRGNZNSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
696.9
MW (Da)
3.49
ALogP
8
HBA
5
HBD
182.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 4.41 | 4.41 | 38800.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.38 | 4.38 | 41200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 16.0 | nM | 7.8 | Inhibition of Tryptase in human mast cells | 11425524 |
| Trypsin | Ki | = | 38800.0 | nM | 4.41 | Inhibition of trypsin in human mast cells | 11425524 |
| Prothrombin | Ki | = | 41200.0 | nM | 4.38 | Inhibition of thrombin 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