Compound Detail
CHEMBL4126556
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COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4126556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQDRJHLIBZDEQX-YADHBBJMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.7
MW (Da)
2.54
ALogP
7
HBA
1
HBD
88.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.46 | 7.39 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 35.0 | nM | 7.46 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
| Renin | IC50 | = | 48.0 | nM | 7.32 | Inhibition of recombinant human renin using angiotensinogen as substrate pretrea... | 29754833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29754833 | 10.1016/j.bmc.2018.04.051 | Renin | 3 |
| 29754833 | 10.1016/j.bmc.2018.04.051 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine