Compound Detail
CHEMBL4109377
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Nc1nccn2c([C@@H]3CC[C@H]4CN(C(=O)c5ccccc5)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL4109377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSSZEKYSAMGQJC-NOZRDPDXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
4.88
ALogP
8
HBA
2
HBD
138.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.7 | 9.67 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.2 | nM | 9.7 | Inhibition of BTK (unknown origin) | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.23 | nM | 9.64 | LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine