Compound Detail
CHEMBL4078497
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CC1(C(=O)N2CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC2)COC1
Basic Information
| ChEMBL ID | CHEMBL4078497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXGPXEYZLBZDLD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
579.6
MW (Da)
4.39
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.47 | 7.785 | 3.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 3.4 | nM | 8.47 | Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed... | 28720503 |
| Tyrosine-protein kinase BTK | IC50 | = | 80.0 | nM | 7.1 | Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1be... | 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