Compound Detail
CHEMBL5562941
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL5562941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGHHWIAFYJLXKW-KXDOSHFCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
3.57
ALogP
9
HBA
6
HBD
192.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.95 | 7.95 | 11.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 6 | Ki | = | 1.2 | nM | 8.92 | Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate ass... | 39028865 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 11.3 | nM | 7.95 | Binding affinity to recombinant human Matriptase using Boc-QAR-AMC as substrate ... | 39028865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Transmembrane protease serine 6 | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Suppressor of tumorigenicity 14 protein | 1 |
| 39028865 | 10.1021/acs.jmedchem.4c00922 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine