Compound Detail
CHEMBL3115901
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N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3115901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHAFCBBAYJKFNL-RPWUZVMVSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
1.91
ALogP
6
HBA
7
HBD
183.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Ki 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.3 | 6.3 | 500.0 | 1 |
| Coagulation factor XI CHEMBL2820 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin K-dependent protein C | Ki | = | 40.0 | nM | 7.4 | Competitive inhibition of human APC using S-2366 as substrate | 24418773 |
| Vitamin K-dependent protein C | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... | 24418773 |
| Coagulation factor XI | Ki | = | 300.0 | nM | 6.52 | Competitive inhibition of human coagulation factor 11a using S-2366 as substrate | 24418773 |
| Prothrombin | Ki | = | 500.0 | nM | 6.3 | Competitive inhibition of human thrombin using S-2366 as substrate | 24418773 |
| Coagulation factor XI | IC50 | = | 580.0 | nM | 6.24 | Inhibition of human coagulation factor 11a using S-2366 as substrate preincubate... | 24418773 |
| Prothrombin | IC50 | = | 900.0 | nM | 6.05 | Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seco... | 24418773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Coagulation factor XI | 2 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Coagulation factor X | 2 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Prothrombin | 2 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Vitamin K-dependent protein C | 2 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine