Compound Detail
CHEMBL347931
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
CCCCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL347931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMOVQHOGODRZRL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1184412 |
| Active Moiety | CHEMBL1184412 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.07
ALogP
6
HBA
4
HBD
156.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.06 | nM | 10.22 | Binding affinity against human coagulation factor X | 11170646 |
| Trypsin | Ki | = | 11.0 | nM | 7.96 | In vitro activity against human trypsin. | 11170646 |
| Prothrombin | Ki | = | 300.0 | nM | 6.52 | In vitro activity against human thrombin. | 11170646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11170646 | 10.1021/jm000409z | Coagulation factor X | 1 |
| 11170646 | 10.1021/jm000409z | Prothrombin | 1 |
| 11170646 | 10.1021/jm000409z | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine