Compound Detail
CHEMBL3219078
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CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3219078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXXLERYKAMCOQH-LJAQVGFWSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
4.99
ALogP
5
HBA
4
HBD
145.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
IC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.0 | nM | 9.0 | Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate | - |
| Suppressor of tumorigenicity 14 protein | Ki | = | 13.0 | nM | 7.89 | Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst... | - |
| Coagulation factor X | Ki | = | 32.0 | nM | 7.5 | Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate | - |
| Transmembrane protease serine 6 | Ki | = | 350.0 | nM | 6.46 | Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-A... | - |
| Angiotensin-converting enzyme 2 | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of recombinant human ACE2 using fluorogenic peptide substrate VI meas... | 34543844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20074K | Suppressor of tumorigenicity 14 protein | 1 |
| - | 10.1039/C2MD20074K | Coagulation factor X | 1 |
| - | 10.1039/C2MD20074K | Prothrombin | 1 |
| - | 10.1039/C2MD20074K | Transmembrane protease serine 6 | 1 |
| 34543844 | 10.1016/j.bmc.2021.116389 | Angiotensin-converting enzyme 2 | 1 |
| 34543844 | 10.1016/j.bmc.2021.116389 | Calu-3 | 1 |
Data from ChEMBL 36 via Core Engine