Compound Detail
CHEMBL4447328
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C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
Basic Information
| ChEMBL ID | CHEMBL4447328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTLRSSATGYETCG-QGZVFWFLSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
3.37
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.77 | 9.4217 | 0.2 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.17 | nM | 9.77 | Inhibition of recombinant BTK (unknown origin) preincubated for 1 hr followed by... | 31381333 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.18 | nM | 9.74 | Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.18 | nM | 9.74 | LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.73 | nM | 9.14 | BTK Assay: TBDAn HTRF assay (Cisbio KinEASE-TK cat #62TKOPEC) was performed to q... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.73 | nM | 9.14 | BTK Assay: An HTRF assay (Cisbio KinEASE-TK cat #62TK0PEC) was performed to quan... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.0 | nM | 9.0 | Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... | 31381333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31381333 | 10.1021/acs.jmedchem.9b00687 | Tyrosine-protein kinase BTK | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine