Compound Detail
CHEMBL4289281
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Basic Information
| ChEMBL ID | CHEMBL4289281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQIKUZKABFNES-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.0
MW (Da)
4.85
ALogP
9
HBA
3
HBD
109.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 9.16 | 9.16 | 0.7 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Raji CHEMBL614628 | IC50 | 5.41 | 5.41 | 3860.0 | 1 |
| NAMALVA CHEMBL614049 | IC50 | 5.29 | 5.29 | 5170.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 5.14 | 5.14 | 7310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 0.69 | nM | 9.16 | Inhibition of recombinant N-terminal GST-tagged human JAK3 (781 to end residues)... | 29146136 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.8 | nM | 9.1 | Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed ... | 29146136 |
| Raji | IC50 | = | 3860.0 | nM | 5.41 | Antiproliferative activity against human Raji cells after 72 hrs by CCK-8 assay | 29146136 |
| NAMALVA | IC50 | = | 5170.0 | nM | 5.29 | Antiproliferative activity against human NAMALWA cells after 72 hrs by CCK-8 ass... | 29146136 |
| Ramos | IC50 | = | 7310.0 | nM | 5.14 | Antiproliferative activity against human Ramos cells after 72 hrs by CCK-8 assay | 29146136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29146136 | 10.1016/j.ejmech.2017.10.080 | Tyrosine-protein kinase JAK3 | 3 |
| 29146136 | 10.1016/j.ejmech.2017.10.080 | Tyrosine-protein kinase BTK | 1 |
| 29146136 | 10.1016/j.ejmech.2017.10.080 | Ramos | 1 |
| 29146136 | 10.1016/j.ejmech.2017.10.080 | Raji | 1 |
| 29146136 | 10.1016/j.ejmech.2017.10.080 | NAMALVA | 1 |
Data from ChEMBL 36 via Core Engine