Compound Detail
CHEMBL4216588
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1
Basic Information
| ChEMBL ID | CHEMBL4216588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYYKGSDLXXKQCR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.38
ALogP
7
HBA
3
HBD
126.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.3 | 7.525 | 5.0 | 4 |
| WM 266-4 CHEMBL4296510 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BRAF V600E mutant in human A375 cells assessed as reduction in ERK... | 29461827 |
| WM 266-4 | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity in human WM266.4 cells after 72 hrs by CellTiter-Glo assay | 29461827 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 40.0 | nM | 7.4 | Inhibition of BRAF V600E mutant (unknown origin) | 29461827 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 40.0 | nM | 7.4 | Inhibition of B-Raf V600E mutant (unknown origin) | 32798788 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 100.0 | nM | 7.0 | Inhibition of wild type B-Raf (unknown origin) | 32798788 |
| A-375 | IC50 | = | 12000.0 | nM | 4.92 | Antiproliferative activity against human A-375 cells assessed as inhibition of c... | 32798788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461827 | 10.1021/acs.jmedchem.7b01306 | Serine/threonine-protein kinase B-raf | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | Serine/threonine-protein kinase B-raf | 2 |
| 29461827 | 10.1021/acs.jmedchem.7b01306 | WM 266-4 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 32798788 | 10.1016/j.ejmech.2020.112675 | A-375 | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine