Compound Detail
CHEMBL5087208
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COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5087208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEDDQSURBHYSLH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
4.32
ALogP
10
HBA
2
HBD
119.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.81 | 6.52 | 156.0 | 2 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.79 | 6.79 | 164.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 156.0 | nM | 6.81 | Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in... | 33999621 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 164.0 | nM | 6.79 | Inhibition of human wild type CRAF using myelin basic protein as substrate in pr... | 33999621 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 589.0 | nM | 6.23 | Inhibition of human wild type BRAF using myelin basic protein as substrate in pr... | 33999621 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33999621 | 10.1021/acs.jmedchem.1c00230 | Serine/threonine-protein kinase B-raf | 4 |
| 33999621 | 10.1021/acs.jmedchem.1c00230 | RAF proto-oncogene serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine