Compound Detail
CHEMBL3559601
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N=C(N)c1ccc(CNC(=O)[C@@H]2CC=NN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
Basic Information
| ChEMBL ID | CHEMBL3559601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNJAQZNMCGQWSY-MSOLQXFVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
0.58
ALogP
7
HBA
5
HBD
173.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.7 | nM | 8.77 | Inhibition of thrombin by chromogenic assay | 16460939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Rattus norvegicus | 2 |
| 16460939 | 10.1016/j.bmcl.2006.01.046 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine