Compound Detail
CHEMBL337874
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CN(C)/C=N/CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL337874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USPODFQPQAMUFJ-KVSWJAHQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.74
ALogP
6
HBA
1
HBD
75.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 13700.0 | nM | 4.86 | In vitro inhibition of thrombin-induced platelet aggregation. | 7837237 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor. | 7837237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7837237 | 10.1021/jm00001a008 | Unchecked | 1 |
| 7837237 | 10.1021/jm00001a008 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine