Compound Detail
CHEMBL4070430
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CNS(=O)(=O)c1ccc(S(=O)(=O)C(C)C)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
Basic Information
| ChEMBL ID | CHEMBL4070430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRBOUAQFSFWZNI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.0
MW (Da)
3.10
ALogP
9
HBA
3
HBD
143.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 500.0 | nM | 6.3 | Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculov... | 29561151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Serine/threonine-protein kinase TNNI3K | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Rattus norvegicus | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Serine/threonine-protein kinase B-raf | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine