Compound Detail
CHEMBL3354680
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N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL3354680 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ANOXPFVQQFERLB-PZYJALBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
762.9
MW (Da)
0.38
ALogP
10
HBA
12
HBD
320.2
PSA (Ų)
0.02
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.83 | 7.83 | 14.7 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 7.33 | 7.33 | 46.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 14.67 | nM | 7.83 | Inhibition of human recombinant matriptase using Boc-Gln-Ala-Arg-AMC as substrat... | 25387268 |
| Transmembrane protease serine 6 | Ki | = | 46.78 | nM | 7.33 | Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substr... | 25387268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25387268 | 10.1021/jm5015633 | Suppressor of tumorigenicity 14 protein | 1 |
| 25387268 | 10.1021/jm5015633 | Transmembrane protease serine 6 | 1 |
| 25387268 | 10.1021/jm5015633 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine