Compound Detail
CHEMBL315611
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CC1CCN(C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)C(C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL315611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXNPVXPOPUZYGB-YCPQDUGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
0.91
ALogP
6
HBA
6
HBD
177.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 19000.0 | nM | 4.72 | Binding affinity against bovine Thrombin | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036355 | 10.1021/jm0200299 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine