Compound Detail
CHEMBL4112979
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O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3C(c5nc6cc(Cl)c(C(F)(F)F)cc6[nH]5)[C@@H]3O4)ccnc2N1
Basic Information
| ChEMBL ID | CHEMBL4112979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBEGWCPFZLRDSX-NHXNGRAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
512.9
MW (Da)
5.95
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
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 |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 21.0 | nM | 7.68 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 126.0 | nM | 6.9 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
Data from ChEMBL 36 via Core Engine