Compound Detail
CHEMBL5422931
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Basic Information
| ChEMBL ID | CHEMBL5422931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUGAIMYMFUOCEB-ONNFQVAWSA-N |
1
Targets
3
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
3.71
ALogP
3
HBA
1
HBD
56.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.36
Ki 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 7.36 | 7.09 | 43.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 246.42 | ng.hr.mL-1 | Mus musculus |
| AUC | 455.52 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1137.36 | nM | Mus musculus |
| Cmax | 1803.37 | nM | Mus musculus |
| T1/2 | 2.163 | hr | Homo sapiens |
| T1/2 | 0.916 | hr | Mus musculus |
| T1/2 | 1.006 | hr | Mus musculus |
| Tmax | 0.09717 | hr | Mus musculus |
| Tmax | 0.1667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | Ki | = | 30.0 | nM | 7.52 | Competitive inhibition of CYP3A4-catalysed NEN 4-hydroxylation in human liver mi... | 37549850 |
| Cytochrome P450 3A4 | IC50 | = | 43.93 | nM | 7.36 | Inhibition of CYP3A4 in human liver microsomes | 37549850 |
| Cytochrome P450 3A4 | IC50 | = | 153.0 | nM | 6.82 | Inhibition of CYP3A4 (unknown origin) transfected in CHO cells assessed as decre... | 37549850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37549850 | 10.1016/j.bmcl.2023.129435 | Unchecked | 17 |
| 37549850 | 10.1016/j.bmcl.2023.129435 | ADMET | 14 |
| 37549850 | 10.1016/j.bmcl.2023.129435 | Cytochrome P450 3A4 | 6 |
| 37549850 | 10.1016/j.bmcl.2023.129435 | CHO | 1 |
Data from ChEMBL 36 via Core Engine