Compound Detail
CHEMBL4112452
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Cc1cc2[nH]c(C3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@@H]34)nc2cc1F
Basic Information
| ChEMBL ID | CHEMBL4112452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUZCEFIOTAPEKC-OJVMETQDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.47 | 8.47 | 3.4 | 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 | = | 0.54 | nM | 9.27 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 3.4 | nM | 8.47 | Raf IC50 Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV... | - |
Data from ChEMBL 36 via Core Engine