Compound Detail
CHEMBL4216939
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N#CCC(=O)N1CC=C(c2cc3c(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)ccnc3[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL4216939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFHWVNBXUFXNKH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
5.31
ALogP
6
HBA
2
HBD
122.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 7.29 | 7.29 | 51.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human full length BTK preincubated for 10 mins followe... | 28279528 |
| Tyrosine-protein kinase BTK | IC50 | = | 51.2 | nM | 7.29 | Inhibition of C57BL/6J mouse BTK assessed as decrease in anti-mouse IgM antibody... | 28279528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28279528 | 10.1016/j.bmcl.2017.02.026 | ADMET | 3 |
| 28279528 | 10.1016/j.bmcl.2017.02.026 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine