Compound Detail
CHEMBL4101401
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C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC(CCO)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL4101401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXXBNIZNTNSLHU-APWZRJJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
494.7
MW (Da)
0.82
ALogP
6
HBA
6
HBD
160.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 50.0 | nM | 7.3 | Inhibition of bovine plasma thrombin using chromogenix AB as substrate after 30 ... | 28850227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28850227 | 10.1021/acs.jmedchem.7b00315 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine