Compound Detail
CHEMBL5998298
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CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(C(=O)Nc3nc4cc(C(F)(F)F)ccc4o3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5998298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYACMYUIHQGCPO-RDFMZFSFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
2.71
ALogP
10
HBA
2
HBD
148.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.77 | 7.77 | 17.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.877 | nM | 9.06 | BTK Inhibitory Activity: With regard to the setting of the conditions for a meth... | - |
| Epidermal growth factor receptor | IC50 | = | 17.1 | nM | 7.77 | EGFR Inhibitory Activity: With regard to the setting of the conditions for a met... | - |
Data from ChEMBL 36 via Core Engine