Compound Detail
CHEMBL4778772
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Basic Information
| ChEMBL ID | CHEMBL4778772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMIOKRDFVUBFGH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.61
ALogP
4
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.73
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 68.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.0 | mL.min-1.kg-1 | Mus musculus |
| F | 2.0 | % | Mus musculus |
| T1/2 | 1.3 | hr | Mus musculus |
| Vd | 2.1 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 187.0 | nM | 6.73 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 34055227 |
| A-375 | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human A375 cells harboring BRAF mutant assess... | 34055227 |
| A549 | IC50 | = | 1590.0 | nM | 5.8 | Antiproliferative activity against human A549 cells harboring KRAS mutant assess... | 34055227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055227 | 10.1021/acsmedchemlett.1c00063 | ADMET | 9 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | A549 | 2 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | Serine/threonine-protein kinase B-raf | 1 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 34055227 | 10.1021/acsmedchemlett.1c00063 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine