Compound Detail
CHEMBL5562937
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N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL5562937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYNIQQFIMSQNOR-QVXXBSHFSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
723.9
MW (Da)
5.04
ALogP
7
HBA
6
HBD
179.2
PSA (Ų)
0.04
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.48
Ki 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.4 | 6.4 | 395.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 6.21 | 6.21 | 618.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 5.22 | 5.22 | 6065.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.4 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 5.2 | nM | 8.28 | Competitive tight binding inhibition of recombinant human TMPRSS6 using Boc-QAR-... | 39028865 |
| Transmembrane protease serine 6 | IC50 | = | 332.0 | nM | 6.48 | Inhibition of human TMPRSS6 transfected in HEK293SL cells using Boc-QAR-AMC as s... | 39028865 |
| Prothrombin | Ki | = | 395.0 | nM | 6.4 | Inhibition of recombinant human thrombin using Boc-QAR-AMC as substrate assessed... | 39028865 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 618.0 | nM | 6.21 | Mixed inhibition of recombinant human Matriptase using Boc-QAR-AMC as substrate ... | 39028865 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 6065.0 | nM | 5.22 | Inhibition of human Matriptase transfected in HEK293SL cells using Boc-QAR-AMC a... | 39028865 |
| Caco-2 | IC50 | = | 6100.0 | nM | 5.21 | Disruption of epithelial integrity in human Caco-2 cells assessed as change in T... | 39028865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39028865 | 10.1021/acs.jmedchem.4c00922 | ADMET | 4 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Suppressor of tumorigenicity 14 protein | 2 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Transmembrane protease serine 6 | 2 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Unchecked | 2 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Prothrombin | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Coagulation factor X | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Furin | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | No relevant target | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine