Compound Detail
CHEMBL4206836
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CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F
Basic Information
| ChEMBL ID | CHEMBL4206836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKNZQPXIIHLUHU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
4.01
ALogP
6
HBA
2
HBD
120.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.38 | 8.09 | 4.2 | 2 |
| A-375 CHEMBL613859 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 4.2 | nM | 8.38 | Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed... | 29461827 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 16.0 | nM | 7.8 | Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK... | 29461827 |
| A-375 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human A375 cells harboring BRAF V600E mutant | 29461827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461827 | 10.1021/acs.jmedchem.7b01306 | Serine/threonine-protein kinase B-raf | 2 |
| 29461827 | 10.1021/acs.jmedchem.7b01306 | A-375 | 1 |
Data from ChEMBL 36 via Core Engine