Compound Detail
CHEMBL4085393
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CN(C)S(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL4085393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQWBCDDFYNUQKA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
4.94
ALogP
6
HBA
2
HBD
111.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.01 | 7.79 | 9.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 9.7 | nM | 8.01 | Inhibition of recombinant human His-tagged full length BTK expressed in baculovi... | 26169764 |
| Tyrosine-protein kinase BTK | IC50 | = | 27.0 | nM | 7.57 | Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-... | 26169764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26169764 | 10.1016/j.bmc.2015.06.023 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine