Compound Detail
CHEMBL206841
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N=C(N)c1nc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cs1
Basic Information
| ChEMBL ID | CHEMBL206841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJDVGIBRSFYLBP-CVEARBPZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
0.82
ALogP
7
HBA
5
HBD
161.5
PSA (Ų)
0.20
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 44.0 | nM | 7.36 | Inhibition of thrombin | 16517159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Rattus norvegicus | 2 |
| 16517159 | 10.1016/j.bmcl.2006.02.040 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine