Compound Detail
CHEMBL3940423
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NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCO)CC1
Basic Information
| ChEMBL ID | CHEMBL3940423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSYAMKKNCFUJMB-QHCPKHFHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
3.03
ALogP
7
HBA
3
HBD
122.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.17 | 9.17 | 0.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.67 | nM | 9.17 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.67 | nM | 9.17 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.67 | nM | 9.17 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
Data from ChEMBL 36 via Core Engine