Compound Detail
CHEMBL5086273
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Basic Information
| ChEMBL ID | CHEMBL5086273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTIWUIAAGUMGEC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
342.8
MW (Da)
3.73
ALogP
3
HBA
2
HBD
75.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.05
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | Ki | 9.05 | 8.81 | 0.9 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 0.9 | nM | 9.05 | Inhibition Activity Assay: The presently disclosed compounds find use in inhibit... | - |
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 2.7 | nM | 8.57 | Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for ... | 35059127 |
| Cytochrome P450 3A4 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate b... | 35059127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059127 | 10.1021/acsmedchemlett.1c00473 | Cytochrome P450 3A4 | 1 |
| 35059127 | 10.1021/acsmedchemlett.1c00473 | Unchecked | 1 |
| 35059127 | 10.1021/acsmedchemlett.1c00473 | Mitogen-activated protein kinase kinase kinase kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine