Compound Detail
CHEMBL5206888
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COCCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2C1
Basic Information
| ChEMBL ID | CHEMBL5206888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POSRTDRSGVPENK-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
612.7
MW (Da)
2.93
ALogP
11
HBA
2
HBD
122.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.23 | 7.93 | 5.9 | 5 |
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 His-tagged full-length recombinant wild-type human BTK (Ala2 to Se... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 6.3 | nM | 8.2 | Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 7.8 | nM | 8.11 | Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 21.0 | nM | 7.68 | Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 37.0 | nM | 7.43 | Inhibition of BTK T474I mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Tyrosine-protein kinase BTK | 5 |
Data from ChEMBL 36 via Core Engine