Compound Detail
CHEMBL5076765
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COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1
Basic Information
| ChEMBL ID | CHEMBL5076765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWRBBJOOCODFQA-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
4.13
ALogP
11
HBA
1
HBD
131.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.9 | 7.765 | 12.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 11.21 | nM | 7.95 | Inhibition of human wild type CRAF using myelin basic protein as substrate in pr... | 33999621 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 12.57 | nM | 7.9 | Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in... | 33999621 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 23.33 | nM | 7.63 | 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