Compound Detail
CHEMBL5086784
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COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5086784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAJMVGKWALBKMO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
5.07
ALogP
9
HBA
2
HBD
110.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.77 | 6.405 | 169.0 | 2 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 169.0 | nM | 6.77 | Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in... | 33999621 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human wild type CRAF using myelin basic protein as substrate in pr... | 33999621 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 921.0 | nM | 6.04 | 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 |
| 33999621 | 10.1021/acs.jmedchem.1c00230 | Panel colon (Carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine