Compound Detail
CHEMBL3358396
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Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
Basic Information
| ChEMBL ID | CHEMBL3358396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSXLSBLFGWIGSI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
13
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.7
MW (Da)
4.52
ALogP
10
HBA
2
HBD
104.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.1 | 7.95 | 8.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1668.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1950.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 7.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1683.26 | nM | Rattus norvegicus |
| Cmax | 261.58 | nM | Rattus norvegicus |
| F | 58.4 | % | Rattus norvegicus |
| MRT | 6.48 | hr | Rattus norvegicus |
| MRT | 8.78 | hr | Rattus norvegicus |
| T1/2 | 13.6 | hr | Rattus norvegicus |
| T1/2 | 11.5 | hr | Rattus norvegicus |
| Vd | 9.28 | L.kg-1 | Rattus norvegicus |
| Vd | 13.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 8.0 | nM | 8.1 | Inhibition of BTK in human Ramos cells assessed as reduction in IgM-induced calc... | 25515957 |
| Tyrosine-protein kinase BTK | IC50 | = | 16.0 | nM | 7.8 | Inhibition of BTK (unknown origin) using biotin-labeled peptide substrate incuba... | 25515957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25515957 | 10.1016/j.bmc.2014.11.006 | Rattus norvegicus | 16 |
| 25515957 | 10.1016/j.bmc.2014.11.006 | Tyrosine-protein kinase BTK | 2 |
Data from ChEMBL 36 via Core Engine