Compound Detail
CHEMBL306448
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O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL306448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVYFBYVSZOCXRJ-OMQKAAQBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.75
ALogP
5
HBA
2
HBD
110.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptase CHEMBL2095193 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.0 | 5.0 | 10005.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptase | IC50 | = | 1.8 | nM | 8.74 | Inhibitory activity of compound against human tryptase was determined | 15081014 |
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Inhibition of human Tryptase | 20970895 |
| Plasminogen | IC50 | = | 309.0 | nM | 6.51 | Inhibitory activity of compound against Plasmin was determined | 15081014 |
| Serine protease 1 | IC50 | = | 10005.0 | nM | 5.0 | Inhibitory activity of compound against Trypsin was determined | 15081014 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Unchecked | 6 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Tryptase | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Serine protease 1 | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Prothrombin | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Coagulation factor X | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Plasminogen | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Urokinase-type plasminogen activator | 1 |
| 15081014 | 10.1016/j.bmcl.2004.02.011 | Tissue-type plasminogen activator | 1 |
| 20970895 | 10.1016/j.ejmech.2010.09.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine