Compound Detail
CHEMBL4079820
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CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
Basic Information
| ChEMBL ID | CHEMBL4079820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKXBHTAWXSYHEP-MRXNPFEDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
4.51
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 10.0 | 8.98 | 0.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... | 28720503 |
| Tyrosine-protein kinase BTK | IC50 | = | 11.0 | nM | 7.96 | Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... | 28720503 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of human ERG by [35S]-MK499 displacement or iKr channel assay | 28720503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Tyrosine-protein kinase BTK | 2 |
| 28720503 | 10.1016/j.bmcl.2017.03.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine