Compound Detail
CHEMBL501749
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CC(C)CNC(=O)c1ccc(-c2ccc(C#CCCO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL501749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPWMNCDNXZFZIK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.71
ALogP
5
HBA
6
HBD
165.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Inhibition of trypsin | 19409795 |
| Coagulation factor VII/tissue factor | IC50 | = | 0.5 | nM | 9.3 | Inhibition of tissue factor/factor 7a | 19409795 |
| Prothrombin | IC50 | = | 17.9 | nM | 7.75 | Inhibition of thrombin | 19409795 |
| Coagulation factor X | IC50 | = | 59.0 | nM | 7.23 | Inhibition of factor 10a | 19409795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19409795 | 10.1016/j.bmc.2009.04.013 | Unchecked | 4 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor VII/tissue factor | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Prothrombin | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Coagulation factor X | 1 |
| 19409795 | 10.1016/j.bmc.2009.04.013 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine