Compound Detail
CHEMBL4111503
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C=CC(=O)N1CC[C@@H]2[C@H](CNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
Basic Information
| ChEMBL ID | CHEMBL4111503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STKAJAXFRAFMLO-YLJYHZDGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.18 | 9.18 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.66 | nM | 9.18 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.66 | nM | 9.18 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
Data from ChEMBL 36 via Core Engine