Compound Detail
CHEMBL4873581
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C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(I)ccn3)cc2)c(C(N)=O)n1N
Basic Information
| ChEMBL ID | CHEMBL4873581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBDYOLRJDCQKGB-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.4
MW (Da)
2.85
ALogP
7
HBA
3
HBD
149.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 6.1 | nM | 8.21 | Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown... | 34672559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34672559 | 10.1021/acs.jmedchem.1c01559 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine