Compound Detail
CHEMBL4793723
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COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3[nH]c(-c4ccccc4)nc3-c3ccc(F)c(O)c3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4793723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHKLKVMHBBGZPC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
4.83
ALogP
8
HBA
4
HBD
142.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.02 | 7.02 | 96.3 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.49 | nM | 8.6 | Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate a... | 33601311 |
| Mitogen-activated protein kinase 14 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of p38 alpha (unknown origin) using Ser/Thr 15 as substrate incubated... | 33601311 |
| Unchecked | IC50 | = | 96.3 | nM | 7.02 | Inhibition of LPS stimulated TNF-alpha production in mouse RAW264.7 macrophages ... | 33601311 |
| LOX IMVI | IC50 | = | 13900.0 | nM | 4.86 | Cytotoxicity against human LOX IMVI cells assessed as reduction in cell viabilit... | 33601311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33601311 | 10.1016/j.ejmech.2021.113277 | Serine/threonine-protein kinase B-raf | 3 |
| 33601311 | 10.1016/j.ejmech.2021.113277 | Mitogen-activated protein kinase 14 | 3 |
| 33601311 | 10.1016/j.ejmech.2021.113277 | Unchecked | 3 |
| 33601311 | 10.1016/j.ejmech.2021.113277 | LOX IMVI | 1 |
| 33601311 | 10.1016/j.ejmech.2021.113277 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine