Compound Detail
CHEMBL5177238
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Cc1cc(Nc2cc(-c3ccnc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nn1C
Basic Information
| ChEMBL ID | CHEMBL5177238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTKKIUMPXCVBTG-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
3.86
ALogP
10
HBA
2
HBD
119.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.59 | 8.106 | 2.6 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.6 | nM | 8.59 | Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Se... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of BTK C481S mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 9.9 | nM | 8.0 | Inhibition of BTK T474M mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 10.0 | nM | 8.0 | Inhibition of BTK C481R mutant (unknown origin) expressed in baculovirus infecte... | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 38.0 | nM | 7.42 | 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