Compound Detail
CHEMBL4740241
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Basic Information
| ChEMBL ID | CHEMBL4740241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPJFYBJXZUVECB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
4.04
ALogP
6
HBA
3
HBD
100.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.49
Ki 2 meas. best 10.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | Ki | 10.09 | 10.09 | 0.1 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Ki | 9.99 | 9.99 | 0.1 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.49 | 7.49 | 32.2 | 1 |
| A549 CHEMBL392 | IC50 | 7.41 | 6.94 | 39.2 | 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 | = | 0.081 | nM | 10.09 | Inhibition of CRAF Y340D/Y341D mutant (unknown origin) assessed as using inactiv... | 34055227 |
| Serine/threonine-protein kinase B-raf | Ki | = | 0.102 | nM | 9.99 | Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phos... | 34055227 |
| A-375 | IC50 | = | 32.2 | nM | 7.49 | Antiproliferative activity against human A375 cells harboring BRAF mutant assess... | 34055227 |
| A549 | IC50 | = | 39.2 | nM | 7.41 | Synergistic antiproliferative activity against human A549 cells harboring KRAS m... | 34055227 |
| A549 | IC50 | = | 337.0 | nM | 6.47 | Antiproliferative activity against human A549 cells harboring KRAS mutant assess... | 34055227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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