Compound Detail
CHEMBL1795903
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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
Basic Information
| ChEMBL ID | CHEMBL1795903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRWKEOYYPLGNSR-SXOMAYOGSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.7
MW (Da)
2.87
ALogP
7
HBA
1
HBD
82.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 7.92 | 7.715 | 12.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluo... | 21621998 |
| Renin | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-... | 21641209 |
| Renin | IC50 | = | 31.0 | nM | 7.51 | Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 min... | 21621998 |
| Renin | IC50 | = | 31.0 | nM | 7.51 | Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-P... | 21641209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Renin | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Cytochrome P450 3A4 | 2 |
| 21641209 | 10.1016/j.bmcl.2011.05.014 | Renin | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine