Compound Detail
CHEMBL3893465
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Basic Information
| ChEMBL ID | CHEMBL3893465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRFLNJQUUYUWKX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.78
ALogP
9
HBA
2
HBD
106.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.14 | 7.14 | 72.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.11 | 5.005 | 7750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovir... | 27994736 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 72.6 | nM | 7.14 | Inhibition of JAK3 (unknown origin) | 27994736 |
| NON-PROTEIN TARGET | IC50 | = | 7750.0 | nM | 5.11 | Antiproliferative activity against human Ramos cells after 48 hrs by CCK-8 assay | 27994736 |
| NON-PROTEIN TARGET | IC50 | = | 12600.0 | nM | 4.9 | Antiproliferative activity against human Raji cells after 48 hrs by CCK-8 assay | 27994736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994736 | 10.1021/acsmedchemlett.6b00235 | Ramos | 4 |
| 27994736 | 10.1021/acsmedchemlett.6b00235 | Molecular identity unknown | 3 |
| 27994736 | 10.1021/acsmedchemlett.6b00235 | NON-PROTEIN TARGET | 2 |
| 27994736 | 10.1021/acsmedchemlett.6b00235 | Tyrosine-protein kinase JAK3 | 1 |
| 27994736 | 10.1021/acsmedchemlett.6b00235 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine