Compound Detail
CHEMBL4749335
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Basic Information
| ChEMBL ID | CHEMBL4749335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFFIWNDMVSTYGT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
1.01
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.31 | 6.31 | 494.0 | 1 |
| Coagulation factor XII CHEMBL2821 | IC50 | 5.79 | 5.79 | 1606.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 494.0 | nM | 6.31 | Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC ... | 33089691 |
| Coagulation factor XII | IC50 | = | 1606.0 | nM | 5.79 | Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorog... | 33089691 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33089691 | 10.1021/acs.jmedchem.0c01635 | Prothrombin | 2 |
| 33089691 | 10.1021/acs.jmedchem.0c01635 | Coagulation factor XII | 2 |
| 33089691 | 10.1021/acs.jmedchem.0c01635 | Unchecked | 1 |
| 33089691 | 10.1021/acs.jmedchem.0c01635 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine