Compound Detail
CHEMBL4211715
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O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
Basic Information
| ChEMBL ID | CHEMBL4211715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYACLQUDUDXAPA-INIZCTEOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
542.5
MW (Da)
4.11
ALogP
6
HBA
2
HBD
120.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.46 | 8.44 | 3.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.5 | nM | 8.46 | Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK... | 29461827 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.8 | nM | 8.42 | Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed... | 29461827 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human HCC364 cells harboring p61 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine