Compound Detail
CHEMBL4566818
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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc12
Basic Information
| ChEMBL ID | CHEMBL4566818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGVLLOMIUXKXBM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
6.54
ALogP
5
HBA
2
HBD
94.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 13.0 | nM | 7.89 | Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN... | 32083858 |
| Tyrosine-protein kinase BTK | IC50 | = | 13.0 | nM | 7.89 | Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYD... | 31620235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32083858 | 10.1021/acs.jmedchem.9b01916 | Tyrosine-protein kinase BTK | 1 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine