Compound Detail
CHEMBL3980787
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CCOP(=O)(OCC)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)[C@@H](C)COC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3980787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIXUXJDCYJOAHT-WKRVVKTRSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
6.49
ALogP
9
HBA
3
HBD
145.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 9.21 | 9.21 | 0.6 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 9.21 | 7.81 | 0.6 | 2 |
| Kallikrein-1 CHEMBL2319 | Ki | 6.41 | 6.41 | 390.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.54 | 5.54 | 2900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 0.61 | nM | 9.21 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Coagulation factor VII | Ki | = | 0.62 | nM | 9.21 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Kallikrein-1 | Ki | = | 390.0 | nM | 6.41 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 27455395 |
| Coagulation factor VII | Ki | = | 390.0 | nM | 6.41 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
| Coagulation factor XI | Ki | = | 2900.0 | nM | 5.54 | Inhibition of human factor 11a using pyroGlu-Pro-Arg-pNA as substrate assessed a... | 27455395 |
| Unchecked | Ki | = | 3200.0 | nM | 5.5 | Inhibition of trypsin (unknown origin) using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-... | 27455395 |
| Coagulation factor X | Ki | = | 3900.0 | nM | 5.41 | Inhibition of human factor 10a using N-benzoyl-Ile-Glu-(OH,OMe)-Gly-Arg-pNA as s... | 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