Compound Detail
CHEMBL3115899
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N=C(N)c1ccc(CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3115899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LODHLSDCVURQKQ-IZLXSDGUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.7
MW (Da)
3.48
ALogP
5
HBA
6
HBD
157.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vitamin K-dependent protein C | Ki | = | 300.0 | nM | 6.52 | Competitive inhibition of human APC using S-2366 as substrate | 24418773 |
| Vitamin K-dependent protein C | IC50 | = | 980.0 | nM | 6.01 | Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... | 24418773 |
| Prothrombin | Ki | = | 3000.0 | nM | 5.52 | Competitive inhibition of human thrombin using S-2366 as substrate | 24418773 |
| Prothrombin | IC50 | = | 5200.0 | nM | 5.28 | 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 | 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