Compound Detail
CHEMBL3787671
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C=CC(=O)Nc1cccc(-n2c(=O)n(CC3CC3)c3cnc(Nc4ccc(N(C)C)nc4)nc32)c1
Basic Information
| ChEMBL ID | CHEMBL3787671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWTZWZGKYMNJC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.32
ALogP
9
HBA
2
HBD
110.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.51 | 7.51 | 30.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.09 | 6.09 | 818.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 30.6 | nM | 7.51 | Inhibition of BTK (unknown origin) | 26976214 |
| NON-PROTEIN TARGET | IC50 | = | 818.4 | nM | 6.09 | Antiproliferative activity against B cells (unknown origin) | 26976214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26976214 | 10.1016/j.bmcl.2016.03.011 | Tyrosine-protein kinase BTK | 1 |
| 26976214 | 10.1016/j.bmcl.2016.03.011 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine