Compound Detail
CHEMBL5561773
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C=C[C@]1(C)C[C@@H](OC(=O)Cn2cc(-c3ccc(Cn4cnc5c(N6CCNCC6)ncnc54)nc3)nn2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5561773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMWFCYTVJBGCRD-ODXCVMAQSA-N |
2
Targets
2
Activities
1
Assay Types
30
PK Parameters
10
Publications
0
Known Names
Molecular Properties
722.9
MW (Da)
3.84
ALogP
14
HBA
2
HBD
166.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.33 | 4.33 | 47000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3700.74 | ng.hr.mL-1 | Mus musculus |
| AUC | 7134.76 | ng.hr.mL-1 | Mus musculus |
| AUC | 10718.81 | ng.hr.mL-1 | Mus musculus |
| AUC | 26.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 591.79 | ng.hr.mL-1 | Sus scrofa |
| AUC | 13686.07 | ng.hr.mL-1 | Sus scrofa |
| AUC | 118.36 | ng.hr.mL-1 | Sus scrofa |
| AUC | 375.08 | ng.hr.mL-1 | Sus scrofa |
| CL | 929.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 1708.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 4200.0 | mL.min-1.kg-1 | Sus scrofa domesticus |
| CL | 90.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 140.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 69.83 | mL.min-1.kg-1 | Mus musculus |
| CL | 84.67 | mL.min-1.kg-1 | Sus scrofa |
| CL | 3.667 | mL.min-1.kg-1 | Sus scrofa |
| CL | 1420.0 | mL.min-1.kg-1 | Sus scrofa |
| CL | 443.33 | mL.min-1.kg-1 | Sus scrofa |
| Cmax | 1.18 | ug.mL-1 | Mus musculus |
| Cmax | 2.56 | ug.mL-1 | Mus musculus |
| Cmax | 8.56 | ug.mL-1 | Mus musculus |
| Cmax | 0.0082 | ug.mL-1 | Mus musculus |
| Cmax | 18.71 | ug.mL-1 | Sus scrofa |
| Cmax | 0.114 | ug.mL-1 | Sus scrofa |
| F | 52.0 | % | Mus musculus |
| F | 33.0 | % | Mus musculus |
| F | 0.3 | % | Mus musculus |
| F | 6.0 | % | Sus scrofa |
| T1/2 | 0.09833 | hr | Mus musculus |
| T1/2 | 0.06167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human CYP3A4 incubated for 60 mins by red fluorescent-probe-based ... | 38385364 |
| Unchecked | IC50 | = | 47000.0 | nM | 4.33 | Inhibition of P-gp efflux in MDCKII-MDR1 cells using calcein-AM as substrate ass... | 38385364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38385364 | 10.1021/acs.jmedchem.3c02153 | ADMET | 66 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Unchecked | 23 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Staphylococcus aureus | 6 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecium | 2 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | No relevant target | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Streptococcus pneumoniae | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Enterococcus faecalis | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | Cytochrome P450 3A4 | 1 |
| 38385364 | 10.1021/acs.jmedchem.3c02153 | MDCK-MDR1 | 1 |
Data from ChEMBL 36 via Core Engine