Compound Detail
CHEMBL297220
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N=C(N)c1ccc(C(=O)NCC2CCN(C(=O)OCc3ccc(COC(=O)N4CCC(CNC(=O)c5ccc(C(=N)N)cc5)CC4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL297220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKPLTJYUKCBVTC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
710.8
MW (Da)
3.81
ALogP
8
HBA
6
HBD
217.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Tryptase beta-1 CHEMBL2617 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Plasminogen CHEMBL1801 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.38 | 4.38 | 42200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | Ki | = | 0.4 | nM | 9.4 | Inhibition of Tryptase in human mast cells | 11425524 |
| Tryptase beta-1 | Ki | = | 0.4 | nM | 9.4 | Inhibitory activity against human tryptase enzyme | 11527724 |
| Plasminogen | Ki | = | 6.0 | nM | 8.22 | Inhibition plasmin in human mast cells | 11425524 |
| Trypsin | Ki | = | 4400.0 | nM | 5.36 | Inhibition of trypsin in human mast cells | 11425524 |
| Prothrombin | Ki | = | 42200.0 | 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 |
| 11527724 | 10.1016/s0960-894x(01)00444-9 | Tryptase beta-1 | 1 |
Data from ChEMBL 36 via Core Engine