Compound Detail
CHEMBL3919900
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C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(S(C)(=O)=O)CC5)cc4)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL3919900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHQWFIPVZALTNV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
2.77
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.77 | 7.77 | 17.1 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.15 | 7.15 | 70.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 17.1 | nM | 7.77 | Inhibition of recombinant human N-terminal His-tagged BTK expressed in baculovir... | 27994736 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 70.1 | nM | 7.15 | Inhibition of JAK3 (unknown origin) | 27994736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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