Compound Detail
CHEMBL4074077
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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3)ncc2[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4074077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAILMKXKVXJRLD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
5.11
ALogP
10
HBA
4
HBD
177.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Raji CHEMBL614628 | IC50 | 4.47 | 4.47 | 34100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Raji | IC50 | = | 34100.0 | nM | 4.47 | Antiproliferative activity against human Raji cells over expressing BTK after 48... | 28432946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28432946 | 10.1016/j.ejmech.2017.04.037 | Ramos | 1 |
| 28432946 | 10.1016/j.ejmech.2017.04.037 | Raji | 1 |
| 28432946 | 10.1016/j.ejmech.2017.04.037 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine