Compound Detail
CHEMBL3983090
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CN(C)CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
Basic Information
| ChEMBL ID | CHEMBL3983090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BARNJOKJZIDSCL-VWLOTQADSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.60
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.96 | 8.96 | 1.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
Data from ChEMBL 36 via Core Engine