Compound Detail
CHEMBL3926417
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C(N)=O)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3926417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCAJLWIUDOBMSE-XRHLQHRESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
4.70
ALogP
7
HBA
4
HBD
152.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.24 | 6.24 | 580.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 15.0 | nM | 7.82 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Kallikrein-1 | Ki | = | 580.0 | nM | 6.24 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 27455395 |
| Coagulation factor XI | Ki | = | 6500.0 | nM | 5.19 | Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA as substrate assessed a... | 27455395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor VII/tissue factor | 2 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Kallikrein-1 | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Unchecked | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Prothrombin | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor XI | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor X | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine