Compound Detail
CHEMBL46809
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@H]3CCC[C@@H](OC(=O)N4CCN(C(=O)NCc5ccc(NC(=N)N)cc5)CC4)CCC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL46809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYQFZIDMWZQLEL-RNPORBBMSA-N |
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
748.9
MW (Da)
3.02
ALogP
8
HBA
8
HBD
247.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 10.15
Kd 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Tryptase beta-1 CHEMBL2617 | Ki | 10.15 | 10.15 | 0.1 | 1 |
| Tryptase gamma CHEMBL4955 | Kd | 10.15 | 10.15 | 0.1 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 4.41 | 4.41 | 39000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase gamma | Kd | = | 0.07 | nM | 10.15 | Dissociation constant of compound was evaluated from its IC50 against tryptase a... | 11055355 |
| Tryptase gamma | Kd | = | 0.07 | nM | 10.15 | Dissociation constant of compound was evaluated from its IC50 against tryptase a... | 11055356 |
| Tryptase | Ki | = | 0.07 | nM | 10.15 | Inhibition of Tryptase in human mast cells | 11425524 |
| Tryptase beta-1 | Ki | = | 0.07 | nM | 10.15 | Inhibitory activity against human tryptase enzyme | 11527724 |
| Serine protease 1 | Ki | = | 39000.0 | nM | 4.41 | Inhibitory potency against trypsin | 11055355 |
| Serine protease 1 | Ki | = | 39000.0 | nM | 4.41 | Compound was evaluated for its inhibitory potency against trypsin | 11055356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Tryptase gamma | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Serine protease 1 | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Prothrombin | 1 |
| 11055355 | 10.1016/s0960-894x(00)00484-4 | Plasminogen | 1 |
| 11425524 | 10.1016/s0960-894x(01)00254-2 | Tryptase | 1 |
| 11055356 | 10.1016/s0960-894x(00)00485-6 | Tryptase gamma | 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 |
| 11527724 | 10.1016/s0960-894x(01)00444-9 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine