Compound Detail
CHEMBL308948
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N=C(N)NCCC[C@H](NC(=O)Cn1c(Cc2ccccc2)c(Cl)nc(NCCc2ccccc2)c1=O)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL308948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCHDSLCNSXYYJG-QFIPXVFZSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
621.2
MW (Da)
3.23
ALogP
9
HBA
5
HBD
167.9
PSA (Ų)
0.06
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Coagulation factor VII CHEMBL3991 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.54 | 5.54 | 2900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 110.0 | nM | 6.96 | Inhibitory activity against Thrombin | 12824026 |
| Prothrombin | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human alpha-thrombin | 18053726 |
| Unchecked | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against TF/VIIa complex | 12824026 |
| Coagulation factor VII | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human factor 7a | 18053726 |
| Serine protease 1 | IC50 | = | 470.0 | nM | 6.33 | Inhibitory activity against trypsin | 12824026 |
| Trypsin | IC50 | = | 470.0 | nM | 6.33 | Inhibition of human trypsin | 18053726 |
| Coagulation factor X | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against coagulation factor X | 12824026 |
| Coagulation factor X | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of human factor 10a | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Unchecked | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Coagulation factor X | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Prothrombin | 1 |
| 12824026 | 10.1016/s0960-894x(03)00410-4 | Serine protease 1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor X | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor VII | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine