Compound Detail
CHEMBL3358401
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CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)ncc6c5=O)c4CO)cn(C)c3=O)nc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3358401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPQIREHIODVYSL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
4.01
ALogP
10
HBA
2
HBD
108.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.91 | 6.75 | 124.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 124.0 | nM | 6.91 | Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calc... | 25515957 |
| Tyrosine-protein kinase BTK | IC50 | = | 255.0 | nM | 6.59 | Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incuba... | 25515957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25515957 | 10.1016/j.bmc.2014.11.006 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine