Compound Detail
CHEMBL455047
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COc1ccccc1COCCCOc1ccc(C2=C(C(=O)NCc3ccccc3Cl)[C@H]3CN(C(C)=O)C[C@@H](C2)N3)cc1
Basic Information
| ChEMBL ID | CHEMBL455047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMOHKWJTFCXWAK-DLFZDVPBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
604.1
MW (Da)
5.00
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 6.94 | 6.19 | 116.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 116.0 | nM | 6.94 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of human recombinant rennin in human plasma assessed as accumulation ... | 19358611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19358611 | 10.1021/jm900022f | Renin | 2 |
Data from ChEMBL 36 via Core Engine