Compound Detail
CHEMBL4162057
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Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4162057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDOOFZZILLRUQH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
5.14
ALogP
8
HBA
2
HBD
99.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.23 | 8.23 | 5.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 5.9 | nM | 8.23 | Inhibition of BTK (unknown origin) | 29631132 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.9 | nM | 8.23 | Reversible inhibition of human BTK | 33773287 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 29631132 | 10.1016/j.ejmech.2018.03.062 | Tyrosine-protein kinase BTK | 1 |
| 33773287 | 10.1016/j.ejmech.2021.113356 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine