Compound Detail
CHEMBL4560579
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C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4560579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPUJINDWAGRAHN-KNXBSLHKSA-N |
6
Targets
12
Activities
1
Assay Types
16
PK Parameters
15
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
2.70
ALogP
8
HBA
2
HBD
111.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.4 | 9.16 | 0.4 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.73 | 6.99 | 18.6 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1136.42 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10417.22 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1089.07 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 21.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 35.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 48.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 28.0 | % | Macaca fascicularis |
| Fu | 0.018 | - | Mus musculus |
| Fu | 0.0055 | - | Rattus norvegicus |
| Fu | 0.022 | - | Canis lupus familiaris |
| Fu | 0.061 | - | Macaca mulatta |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 8.3 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as redu... | 31589043 |
| Beta-secretase 2 | IC50 | = | 18.6 | nM | 7.73 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 2 | IC50 | = | 569.0 | nM | 6.25 | Inhibition of recombinant human BACE2 expressed in HEK293 cells co-transfected w... | 31589043 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human ERG | 31589043 |
| Cytochrome P450 2D6 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of CYP2D6 (unknown origin) | 31589043 |
| Cytochrome P450 2C9 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of CYP2C9 (unknown origin) | 31589043 |
| Cytochrome P450 3A4 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP3A4 (unknown origin) | 31589043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589043 | 10.1021/acs.jmedchem.9b01034 | ADMET | 31 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Rattus norvegicus | 8 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Mus musculus | 4 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Rhesus monkey | 3 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 1 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 2 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin D | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin E | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Renin | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cytochrome P450 3A4 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cytochrome P450 2D6 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cytochrome P450 2C9 | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32527542 | 10.1016/j.bmcl.2020.127240 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine