Compound Detail
CHEMBL4089960
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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(C)c3)ncc2[N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL4089960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLMZJNBURABDNG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
5.24
ALogP
9
HBA
4
HBD
168.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.07 | 7.07 | 85.4 | 1 |
| Raji CHEMBL614628 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 85.4 | nM | 7.07 | Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed ... | 28432946 |
| Raji | IC50 | = | 22400.0 | nM | 4.65 | 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