Compound Detail
CHEMBL70350
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O=C(O)[C@@H]1[C@@H](CC2CCNCC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL70350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOPGBYFJKNADGK-VWNXMTODSA-N |
5
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.36
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Plasminogen CHEMBL3204 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Serine protease 1 CHEMBL3769 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 35.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against human tryptase | 15081015 |
| Tryptase | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity of compound against human tryptase was determined | 15081014 |
| Plasminogen | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against plasmin | 15081015 |
| Serine protease 1 | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against bovine trypsin | 15081015 |
| Serine protease 1 | IC50 | = | 310.0 | nM | 6.51 | Inhibitory activity against trypsin | 15081015 |
| Urokinase-type plasminogen activator | IC50 | = | 970.0 | nM | 6.01 | Inhibitory activity against Urokinase-type plasminogen activator | 15081015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Serine protease 1 | 2 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | ADMET | 2 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Tryptase | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Unchecked | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Prothrombin | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Plasminogen | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Coagulation factor X | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Urokinase-type plasminogen activator | 1 |
| 15081015 | 10.1016/j.bmcl.2004.02.012 | Tissue-type plasminogen activator | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Tryptase | 1 |
Data from ChEMBL 36 via Core Engine