Compound Detail
CHEMBL3277935
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
Cl.N=C(N)c1ccc(OCc2cccc(-c3cccc(COc4ccc(C(=N)N)cc4Br)c3)c2)c(Br)c1
Basic Information
| ChEMBL ID | CHEMBL3277935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JESMXUYIYCTMNQ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3245422 |
| Active Moiety | CHEMBL3245422 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.3
MW (Da)
6.60
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.6
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.57 | 6.57 | 270.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 250.0 | nM | 6.6 | Inhibition of bovine trypsin using BANA as substrate after 15 to 30 mins | 1271404 |
| Prothrombin | Ki | = | 270.0 | nM | 6.57 | Inhibition of amidase activity of bovine thrombin using BPVANA as substrate afte... | 1271404 |
| Glandular kallikrein | Ki | = | 2200.0 | nM | 5.66 | Inhibition of porcine pancreatic kallikrein using BANA as substrate after 15 to ... | 1271404 |
| Prothrombin | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human thrombin-mediated blood clotting formation in presence of hu... | 1271404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1271404 | 10.1021/jm00227a011 | Prothrombin | 2 |
| 1271404 | 10.1021/jm00227a011 | Glandular kallikrein | 1 |
| 1271404 | 10.1021/jm00227a011 | Unchecked | 1 |
| 1271404 | 10.1021/jm00227a011 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine