Compound Detail
CHEMBL1796077
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Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
Basic Information
| ChEMBL ID | CHEMBL1796077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSHIKKCNCJHIFH-RPBOFIJWSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.81
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.06
Ki 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.06 | 8.88 | 0.9 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 0.88 | nM | 9.06 | Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluo... | 21621998 |
| Renin | IC50 | = | 2.0 | nM | 8.7 | Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 min... | 21621998 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human ERG | 21621998 |
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 |
| 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