Compound Detail
CHEMBL2088027
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O=C1CCC(=O)N1c1ccc(F)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1F
Basic Information
| ChEMBL ID | CHEMBL2088027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMOHLYVXOWCTGD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
3.55
ALogP
8
HBA
3
HBD
145.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.17 | 6.17 | 670.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by EL... | 22537109 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 680.0 | nM | 6.17 | Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA... | 22537109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22537109 | 10.1021/jm3004416 | Serine/threonine-protein kinase B-raf | 2 |
Data from ChEMBL 36 via Core Engine