Compound Detail
CHEMBL505635
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Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL505635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFUSFLWUWUMATA-AJTFRIOCSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
6.11
ALogP
7
HBA
2
HBD
75.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.17 | 8.405 | 0.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.67 | nM | 9.17 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human recombinant rennin in human plasma assessed as accumulation ... | 19358611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19358611 | 10.1021/jm900022f | Rattus norvegicus | 3 |
| 19358611 | 10.1021/jm900022f | Renin | 2 |
Data from ChEMBL 36 via Core Engine