Compound Detail
CHEMBL4558850
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CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2cccc(F)c2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4558850 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJADGDSNGFOTFX-DKIIUIKKSA-N |
| Parent Compound | CHEMBL4597619 |
| Active Moiety | CHEMBL4597619 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
689.8
MW (Da)
3.36
ALogP
9
HBA
5
HBD
196.7
PSA (Ų)
0.07
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 31803403 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 31803403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31803403 | 10.1039/C9MD00234K | Prothrombin | 1 |
| 31803403 | 10.1039/C9MD00234K | Coagulation factor X | 1 |
| 31803403 | 10.1039/C9MD00234K | Hepatocyte growth factor activator | 1 |
| 31803403 | 10.1039/C9MD00234K | Serine protease hepsin | 1 |
| 31803403 | 10.1039/C9MD00234K | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine