Compound Detail
CHEMBL3809909
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CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
Basic Information
| ChEMBL ID | CHEMBL3809909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKXPNWHCZUBYGK-RUZDIDTESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.13
ALogP
6
HBA
4
HBD
118.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 1.4 | nM | 8.85 | Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate... | 27015008 |
| Kallikrein-1 | Ki | = | 25.0 | nM | 7.6 | Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as su... | 27015008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Coagulation factor VII/tissue factor | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Coagulation factor X | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Coagulation factor XI | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Prothrombin | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Trypsin | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Kallikrein-1 | 1 |
Data from ChEMBL 36 via Core Engine