Compound Detail
CHEMBL436851
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL436851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTDLBZHQZGPXIS-XFDHIDHYSA-N |
| Parent Compound | CHEMBL1185856 |
| Active Moiety | CHEMBL1185856 |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
2.91
ALogP
7
HBA
5
HBD
183.5
PSA (Ų)
0.08
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.17 | 7.17 | 68.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 2.3 | nM | 8.64 | Inhibitory concentration against trypsin. | - |
| Trypsin | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human trypsin | 18053726 |
| Prothrombin | IC50 | = | 68.0 | nM | 7.17 | Inhibitory concentration against thrombin(FIIa). | - |
| Prothrombin | IC50 | = | 68.0 | nM | 7.17 | Inhibition of human alpha-thrombin | 18053726 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibitory concentration against factor Xa(FXa). | - |
| Coagulation factor X | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human factor 10a | 18053726 |
| Plasminogen | IC50 | = | 1320.0 | nM | 5.88 | Inhibitory concentration against plasmin. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00227-8 | Prothrombin | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Unchecked | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Serine protease 1 | 1 |
| - | 10.1016/S0960-894X(97)00227-8 | Plasminogen | 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 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine