Compound Detail
CHEMBL5169992
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CN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn4ccnc34)cc2C1
Basic Information
| ChEMBL ID | CHEMBL5169992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCTHZVUJRUQEGV-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
3.01
ALogP
11
HBA
2
HBD
121.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.6 | 8.3257 | 2.5 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Inhibition of BTK C481S mutant (unknown origin) | 34839996 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.2 | nM | 8.49 | Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Se... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.2 | nM | 8.49 | Inhibition of BTK (unknown origin) | 34839996 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.4 | nM | 8.08 | Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.8 | nM | 8.06 | Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 11.0 | nM | 7.96 | 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 |
| 34839996 | 10.1016/j.ejmech.2021.114009 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine