Compound Detail
CHEMBL4238297
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Cc1c(NC(=O)/C=C/CN(C)C)cccc1-c1ccc(C(N)=O)c2[nH]c3c(c12)CCC(C(C)(C)O)C3
Basic Information
| ChEMBL ID | CHEMBL4238297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPPMCSWUCNZRFS-JXMROGBWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
4.17
ALogP
4
HBA
4
HBD
111.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.09 | 7.545 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.82 | nM | 9.09 | Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... | 30097367 |
| Tyrosine-protein kinase BTK | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... | 30097367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30097367 | 10.1016/j.bmcl.2018.07.041 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine