Compound Detail
CHEMBL4527923
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1(c2ccccc2)CCNCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4527923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVDRQWQWTYGMCQ-WMXJXTQLSA-N |
| Parent Compound | CHEMBL4598104 |
| Active Moiety | CHEMBL4598104 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
647.9
MW (Da)
4.57
ALogP
8
HBA
6
HBD
171.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 31803403 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 31803403 |
| Coagulation factor X | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pN... | 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