Compound Detail
CHEMBL3907376
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1cccc(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3907376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGWNPJIMCIPPBO-UZTOHYMASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.60
ALogP
6
HBA
3
HBD
109.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 20.0 | nM | 7.7 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Kallikrein-1 | Ki | = | 21.0 | nM | 7.68 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 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