Compound Detail
CHEMBL3797494
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O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)N1CC[C@@H](O)C1
Basic Information
| ChEMBL ID | CHEMBL3797494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHQDXUJBHCRZBE-LLVKDONJSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
2.16
ALogP
8
HBA
4
HBD
149.0
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
EC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.8 | 7.2 | 16.0 | 3 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 5.14 | 5.14 | 7190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 16.0 | nM | 7.8 | Inhibition of B-Raf V600E mutant (unknown origin) assessed as MEK1 phosphorylati... | 27085672 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 68.0 | nM | 7.17 | Inhibition of wild type B-Raf (unknown origin) assessed as MEK1 phosphorylation ... | 27085672 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 233.0 | nM | 6.63 | Inhibition of B-Raf V600E mutant in human A375 cells assessed as ERK phosphoryla... | 27085672 |
| Serine/threonine-protein kinase B-raf | EC50 | = | 7190.0 | nM | 5.14 | Inhibition of wild type B-Raf in human MIAPaCa2 cells assessed as reduction in E... | 27085672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27085672 | 10.1016/j.bmc.2016.03.055 | Serine/threonine-protein kinase B-raf | 5 |
| 27085672 | 10.1016/j.bmc.2016.03.055 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine