Compound Detail
CHEMBL1796063
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COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C
Basic Information
| ChEMBL ID | CHEMBL1796063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HELJPBHTIIYJPZ-RPWUZVMVSA-N |
3
Targets
7
Activities
2
Assay Types
26
PK Parameters
13
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
3.92
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Renin CHEMBL286 | IC50 | 9.0 | 8.8733 | 1.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.19 | 4.8967 | 6500.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2228.14 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1114.07 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 477.46 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 424.41 | ng.hr.mL-1 | Mus musculus |
| AUC | 2122.04 | ng.hr.mL-1 | Mus musculus |
| AUC | 23.34 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 125.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 82.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 72.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 75.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| F | 36.0 | % | Canis lupus familiaris |
| F | 14.0 | % | Macaca fascicularis |
| F | 6.0 | % | Rattus norvegicus |
| F | 7.0 | % | Rattus norvegicus |
| F | 7.0 | % | Mus musculus |
| F | 29.0 | % | Mus musculus |
| F | 31.0 | % | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| T1/2 | 13.7 | hr | Canis lupus familiaris |
| T1/2 | 7.8 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Renin | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluo... | 21621998 |
| Renin | IC50 | = | 1.0 | nM | 9.0 | Inhibition of renin (unknown origin) | 25728416 |
| Renin | IC50 | = | 2.4 | nM | 8.62 | Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 min... | 21621998 |
| Cytochrome P450 3A4 | IC50 | = | 6500.0 | nM | 5.19 | Reversible inhibition of CYP3A4 assessed as conversion of testosterone to 6-beta... | 21621998 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Time dependent inhibition of CYP3A4 assessed as conversion of testosterone to 6-... | 21621998 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 18000.0 | nM | 4.75 | Inhibition of human ERG | 21621998 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | Time dependent inhibition of CYP3A4 assessed as conversion of testosterone to 6-... | 21621998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21784634 | 10.1016/j.bmcl.2011.06.095 | Mus musculus | 12 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Rattus norvegicus | 9 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Canis familiaris | 8 |
| 21784634 | 10.1016/j.bmcl.2011.06.095 | Rattus norvegicus | 8 |
| 21784634 | 10.1016/j.bmcl.2011.06.095 | Brain | 6 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Cytochrome P450 3A4 | 5 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Cynomolgus monkey | 5 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Renin | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Plasma | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Liver microsomes | 2 |
| 21621998 | 10.1016/j.bmcl.2011.05.013 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21784634 | 10.1016/j.bmcl.2011.06.095 | LLC-PK1 | 1 |
| 25728416 | 10.1016/j.bmcl.2015.02.003 | Renin | 1 |
Data from ChEMBL 36 via Core Engine