Compound Detail
CHEMBL3906908
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C=CC(=O)Nc1cccc(-c2cn3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL3906908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCDSMZKYAOADRG-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
5.01
ALogP
5
HBA
3
HBD
114.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.82 | 6.82 | 150.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 150.0 | nM | 6.82 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 150.0 | nM | 6.82 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 31381333 |
| Tyrosine-protein kinase BTK | IC50 | = | 150.0 | nM | 6.82 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 150.0 | nM | 6.82 | Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Tyrosine-protein kinase BTK | 2 |
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine