Compound Detail
CHEMBL5080054
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Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5080054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUTDFQBJLVANOU-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.92
ALogP
9
HBA
3
HBD
121.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.26 | 7.225 | 55.0 | 2 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in... | 33999621 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human wild type CRAF using myelin basic protein as substrate in pr... | 33999621 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 64.0 | nM | 7.19 | 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