Compound Detail
CHEMBL502016
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C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
Basic Information
| ChEMBL ID | CHEMBL502016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXNPVXPOPUZYGB-MXSMSXNCSA-N |
6
Targets
8
Activities
3
Assay Types
3
PK Parameters
9
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
IC50 4 meas. best 6.68
EC50 3 meas. best 8.15
Ki 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.15 | 7.885 | 7.0 | 2 |
| Prothrombin CHEMBL4471 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Plasma CHEMBL613424 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Prothrombin CHEMBL1075308 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 7.0 | nM | 8.15 | Inhibition of thrombin induced platelet activation in CD-1 mouse plasma incubate... | 36462436 |
| Prothrombin | Ki | = | 20.0 | nM | 7.7 | Inhibition of bovine alpha thrombin using H-D-Phe-PigArg-pNA as substrate by spe... | 29072911 |
| Unchecked | EC50 | = | 24.0 | nM | 7.62 | Inhibition of tissue factor induced platelet activation in 76% human blood incub... | 36462436 |
| Prothrombin | IC50 | = | 210.0 | nM | 6.68 | Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated ... | 36462436 |
| Plasma | EC50 | = | 360.0 | nM | 6.44 | Anticoagulant activity in human platelet-poor plasma assessed as endogenous thro... | 36462436 |
| Prothrombin | IC50 | = | 520.0 | nM | 6.28 | Inhibition of mouse thrombin | 36462436 |
| Unchecked | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of bovine trypsin using S-2765 as chromogenic substrate preincubated ... | 36462436 |
| Coagulation factor X | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of human factor Xa using S-2765 as chromogenic substrate preincubated... | 36462436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38283226 | 10.1039/d3md00483j | Morganella morganii | 8 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | ADMET | 5 |
| 29072911 | 10.1021/acs.jmedchem.7b00772 | Unchecked | 4 |
| 38283226 | 10.1039/d3md00483j | Klebsiella pneumoniae | 4 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Unchecked | 3 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Prothrombin | 2 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Plasma | 2 |
| 29072911 | 10.1021/acs.jmedchem.7b00772 | Prothrombin | 1 |
| 36462436 | 10.1016/j.ejmech.2022.114855 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine