Compound Detail
CHEMBL4530678
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CC(=O)N1CCC(CCc2ccccc2)(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)CC1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4530678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCWTWFKASSNOGR-DHBRAOIWSA-N |
| Parent Compound | CHEMBL4595705 |
| Active Moiety | CHEMBL4595705 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
4.38
ALogP
8
HBA
5
HBD
179.6
PSA (Ų)
0.07
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 31803403 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 31803403 |
| Coagulation factor X | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pN... | 31803403 |
| Prothrombin | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as s... | 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