Compound Detail
CHEMBL3971094
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N/C(=N\C(=O)OCc1ccccc1)c1ccc(CC2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CCCC4)ccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL3971094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQKFRDMILWKLSS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
5.40
ALogP
6
HBA
2
HBD
114.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thrombin CHEMBL2040703 | IC50 | 4.04 | 4.04 | 91200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thrombin | IC50 | = | 91200.0 | nM | 4.04 | Inhibition of rabbit thrombin-induced platelet aggregation in rabbit platelet-ri... | 27884512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27884512 | 10.1016/j.bmc.2016.11.012 | Thrombin | 1 |
Data from ChEMBL 36 via Core Engine