Compound Detail
CHEMBL3984725
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1
Basic Information
| ChEMBL ID | CHEMBL3984725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFGGMWNLRYRQDA-JCOAXYOVSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
639.7
MW (Da)
6.64
ALogP
7
HBA
4
HBD
146.9
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 9.66 | 9.66 | 0.2 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 54.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Fu | 0.028 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 0.22 | nM | 9.66 | Inhibition of recombinant human TF-factor 7a using factor 10 as substrate at 37 ... | 27612545 |
| Vitamin K-dependent protein C | Ki | = | 340.0 | nM | 6.47 | Inhibition of activated protein C (unknown origin) at 37 degC by chromogenic sub... | 27612545 |
| Kallikrein-1 | Ki | = | 1600.0 | nM | 5.8 | Inhibition of human kallikrein1 at 37 degC by chromogenic substrate assay | 27612545 |
| Coagulation factor X | Ki | = | 1800.0 | nM | 5.75 | Inhibition of factor 10a (unknown origin) at 25 degC by chromogenic substrate as... | 27612545 |
| Unchecked | Ki | = | 2200.0 | nM | 5.66 | Inhibition of trypsin (unknown origin) at 25 degC by chromogenic substrate assay | 27612545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27612545 | 10.1016/j.bmcl.2016.08.088 | ADMET | 4 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Coagulation factor VII/tissue factor | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Coagulation factor X | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Prothrombin | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Unchecked | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Kallikrein-1 | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Vitamin K-dependent protein C | 1 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine