Compound Detail
CHEMBL509903
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O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
Basic Information
| ChEMBL ID | CHEMBL509903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXZFQYPWEANJGQ-SKCUWOTOSA-N |
3
Targets
6
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names
Molecular Properties
647.0
MW (Da)
7.22
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.4 | 8.42 | 0.4 | 4 |
| Cathepsin D CHEMBL2581 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Cathepsin E CHEMBL3092 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 33.0 | % | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| F | 9.0 | % | Macaca mulatta |
| F | 33.0 | % | Rattus norvegicus |
| F | 36.0 | % | Canis lupus familiaris |
| F | 9.0 | % | Macaca mulatta |
| T1/2 | 5.5 | hr | Rattus norvegicus |
| T1/2 | 10.0 | hr | Canis lupus familiaris |
| T1/2 | 10.0 | hr | Macaca mulatta |
| Tmax | 10.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human recombinant rennin in buffer assessed as accumulation of ang... | 19358611 |
| Renin | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human recombinant renin in buffer | 20731374 |
| Renin | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human recombinant rennin in human plasma assessed as accumulation ... | 19358611 |
| Renin | IC50 | = | 36.0 | nM | 7.44 | Inhibition of renin in plasma | 20731374 |
| Cathepsin D | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of cathepsin D | 20731374 |
| Cathepsin E | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of cathepsin E | 20731374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19358611 | 10.1021/jm900022f | Plasma | 4 |
| 19358611 | 10.1021/jm900022f | Rattus norvegicus | 3 |
| 20731374 | 10.1021/jm901885s | Rhesus monkey | 3 |
| 19358611 | 10.1021/jm900022f | Renin | 2 |
| 20731374 | 10.1021/jm901885s | Renin | 2 |
| 20731374 | 10.1021/jm901885s | Rattus norvegicus | 2 |
| 20731374 | 10.1021/jm901885s | Canis familiaris | 2 |
| 20731374 | 10.1021/jm901885s | No relevant target | 1 |
| 20731374 | 10.1021/jm901885s | Cathepsin D | 1 |
| 20731374 | 10.1021/jm901885s | Cathepsin E | 1 |
| 20731374 | 10.1021/jm901885s | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine