Compound Detail
CHEMBL1213822
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O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1213822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULZMHWWYNDHBMV-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
491.8
MW (Da)
4.72
ALogP
5
HBA
4
HBD
129.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.68 | 6.48 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 21.0 | nM | 7.68 | Inhibition of B-Raf V600E mutant | 20597484 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 ce... | 20597484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20597484 | 10.1021/jm100383b | Serine/threonine-protein kinase B-raf | 2 |
| 20597484 | 10.1021/jm100383b | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine