Compound Detail
CHEMBL449638
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CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@@H](C1)N2
Basic Information
| ChEMBL ID | CHEMBL449638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSAHCNUPPUAXIC-XQJOSWFISA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
662.7
MW (Da)
6.91
ALogP
5
HBA
1
HBD
71.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.7 | 8.71 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 24.0 | % | Rattus norvegicus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
| Tmax | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 19.0 | nM | 7.72 | 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 | 6 |
| 19358611 | 10.1021/jm900022f | Plasma | 4 |
| 19358611 | 10.1021/jm900022f | Renin | 2 |
Data from ChEMBL 36 via Core Engine