Compound Detail
CHEMBL5090624
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Basic Information
| ChEMBL ID | CHEMBL5090624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHZBPYWRMHATAR-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
4.22
ALogP
5
HBA
4
HBD
121.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.32
Ki 1 meas. best 9.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 9.78 | 9.78 | 0.2 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.32 | 7.32 | 47.4 | 1 |
| A549 CHEMBL392 | IC50 | 6.8 | 6.405 | 158.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | Ki | = | 0.165 | nM | 9.78 | Inhibition of BRAF (unknown origin) (416 to 766) inactive MAP2K1 as substrate pr... | 33780623 |
| A-375 | IC50 | = | 47.4 | nM | 7.32 | Antiproliferative activity against human A-375 cells harboring BRAF mutant asses... | 33780623 |
| A549 | IC50 | = | 158.0 | nM | 6.8 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 33780623 |
| A549 | IC50 | = | 986.0 | nM | 6.01 | Antiproliferative activity against human A549 cells harboring KRAS mutant assess... | 33780623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33780623 | 10.1021/acs.jmedchem.0c02085 | A549 | 2 |
| 33780623 | 10.1021/acs.jmedchem.0c02085 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 33780623 | 10.1021/acs.jmedchem.0c02085 | Serine/threonine-protein kinase B-raf | 1 |
| 33780623 | 10.1021/acs.jmedchem.0c02085 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine