Compound Detail
CHEMBL3115894
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N=C(N)c1ccc(CNC(=O)C(CCC2CCNCC2)NC(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3115894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFGNPOOZZWIFBN-XMMISQBUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
1.86
ALogP
6
HBA
7
HBD
169.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
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 | 6.04 | 6.04 | 920.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.66 | 4.66 | 22000.0 | 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 | = | 920.0 | nM | 6.04 | Inhibition of human APC using S-2366 as substrate preincubated for 300 seconds f... | 24418773 |
| Prothrombin | Ki | = | 12000.0 | nM | 4.92 | Competitive inhibition of human thrombin using S-2366 as substrate | 24418773 |
| Prothrombin | IC50 | = | 22000.0 | nM | 4.66 | 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 | Vitamin K-dependent protein C | 22 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Unchecked | 4 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Coagulation factor VII | 2 |
| 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 | Plasma | 1 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | Coagulation factor IX | 1 |
| 24418773 | 10.1016/j.bmcl.2013.12.094 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine