Compound Detail
CHEMBL604248
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CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
Basic Information
| ChEMBL ID | CHEMBL604248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKSWZMBNAZQJQX-DOBADDLBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
535.2
MW (Da)
4.81
ALogP
4
HBA
4
HBD
93.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 8.82 | 8.25 | 1.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.5 | nM | 8.82 | Inhibition of trypsin-activated human recombinant renin | 19959358 |
| Renin | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human recombinant renin assessed as decrease in plasma renin activ... | 19959358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19959358 | 10.1016/j.bmcl.2009.11.066 | Renin | 2 |
Data from ChEMBL 36 via Core Engine