Compound Detail
CHEMBL168411
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Cn1c(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL168411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWCMDTMSPRXSSZ-RWPDHJIBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
619.7
MW (Da)
2.60
ALogP
7
HBA
3
HBD
154.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.73 | 4.73 | 18680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 450.0 | nM | 6.35 | Inhibition of human Thrombin | 10206546 |
| Serine protease 1 | IC50 | = | 18680.0 | nM | 4.73 | In vitro inhibitory activity against human trypsin | 10206546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Prothrombin | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Serine protease 1 | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine