Compound Detail
CHEMBL3787191
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Basic Information
| ChEMBL ID | CHEMBL3787191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWIUGBRCEVFDKR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.01
ALogP
9
HBA
2
HBD
112.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.16 | 8.16 | 6.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 27.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 253.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 89.04 | nM | Rattus norvegicus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.11 | nM | 8.39 | Inhibition of BTK (unknown origin) | 26976214 |
| NON-PROTEIN TARGET | IC50 | = | 6.84 | nM | 8.16 | Antiproliferative activity against B cells (unknown origin) | 26976214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26976214 | 10.1016/j.bmcl.2016.03.011 | Rattus norvegicus | 5 |
| 26976214 | 10.1016/j.bmcl.2016.03.011 | Plasma | 3 |
| 26976214 | 10.1016/j.bmcl.2016.03.011 | Tyrosine-protein kinase BTK | 1 |
| 26976214 | 10.1016/j.bmcl.2016.03.011 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine