Compound Detail
CHEMBL3897886
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
CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)CCc2cc(ccc2OCC(F)F)[C@@H](Nc2ccc3c(N)ncc(F)c3c2)C1=O
Basic Information
| ChEMBL ID | CHEMBL3897886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCIOQBFAYLXHBY-WJOKGBTCSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
667.7
MW (Da)
5.23
ALogP
8
HBA
3
HBD
143.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | hr | Homo sapiens |
| T1/2 | 1.067 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 27.0 | nM | 7.57 | Inhibition of recombinant human factor-7a/TF using S2288 as substrate measured a... | 28105277 |
| Kallikrein-1 | Ki | = | 140.0 | nM | 6.85 | Inhibition of tissue Kallikrein-1 (unknown origin) | 28105277 |
| Vitamin K-dependent protein C | Ki | = | 1200.0 | nM | 5.92 | Inhibition of activated protein C (unknown origin) | 28105277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28105277 | 10.1021/acsmedchemlett.6b00375 | ADMET | 3 |
| 28105277 | 10.1021/acsmedchemlett.6b00375 | Coagulation factor VII/tissue factor | 1 |
| 28105277 | 10.1021/acsmedchemlett.6b00375 | NON-PROTEIN TARGET | 1 |
| 28105277 | 10.1021/acsmedchemlett.6b00375 | Vitamin K-dependent protein C | 1 |
| 28105277 | 10.1021/acsmedchemlett.6b00375 | Kallikrein-1 | 1 |
Data from ChEMBL 36 via Core Engine