Compound Detail
CHEMBL5094514
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Basic Information
| ChEMBL ID | CHEMBL5094514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRSWPNWVMMWLCI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
5.33
ALogP
6
HBA
4
HBD
103.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.03 | 7.03 | 92.6 | 1 |
| A549 CHEMBL392 | IC50 | 6.68 | 6.15 | 208.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | Ki | = | 0.06 | nM | 10.22 | Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as ... | 33780623 |
| A-375 | IC50 | = | 92.6 | nM | 7.03 | Antiproliferative activity against human A-375 cells harboring BRAF mutant asses... | 33780623 |
| A549 | IC50 | = | 208.0 | nM | 6.68 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 33780623 |
| A549 | IC50 | = | 2400.0 | nM | 5.62 | 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