Compound Detail
CHEMBL3402585
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O=C(N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)CC1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3402585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DMAUZCZUHODWQM-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
620.7
MW (Da)
4.98
ALogP
7
HBA
2
HBD
116.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.32 | 8.045 | 4.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.8 | nM | 8.32 | Inhibition of BTK (unknown origin) after 1 hr by TR-FRET analysis | 25596757 |
| Tyrosine-protein kinase BTK | IC50 | = | 17.0 | nM | 7.77 | Inhibition of BTK in human Ramos cells after 20 mins by fluorescence assay | 25596757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25596757 | 10.1016/j.bmc.2014.10.043 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine