Compound Detail
CHEMBL3809472
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Basic Information
| ChEMBL ID | CHEMBL3809472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHEIEXXGHCSZMY-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
4.39
ALogP
6
HBA
4
HBD
118.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-1 CHEMBL2319 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.46 | 5.46 | 3500.0 | 1 |
| Coagulation factor XI CHEMBL2820 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-1 | Ki | = | 35.0 | nM | 7.46 | Inhibition of purified human tissue kallikrein 1 using H-D-Val-Leu-Arg-AFC as su... | 27015008 |
| Coagulation factor VII/tissue factor | Ki | = | 510.0 | nM | 6.29 | Inhibition of recombinant human Tissue factor/factor 7a using S2288 as substrate... | 27015008 |
| Coagulation factor X | Ki | = | 610.0 | nM | 6.21 | Inhibition of purified human factor 10a using S2765 as substrate after 30 to 60 ... | 27015008 |
| Trypsin | Ki | = | 3500.0 | nM | 5.46 | Inhibition of purified human trypsin after 30 to 60 mins | 27015008 |
| Coagulation factor XI | Ki | = | 5700.0 | nM | 5.24 | Inhibition of purified human factor 11a after 30 to 60 mins | 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 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine