Compound Detail
CHEMBL435824
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N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL435824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYCGSPBEABMMLZ-IZLXSDGUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
2.58
ALogP
5
HBA
6
HBD
173.3
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 8900.0 | nM | 5.05 | In vitro inhibitory activity against hydrolysis of human alpha thrombin | 11738570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738570 | 10.1016/s0960-894x(01)00667-9 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine