Compound Detail
CHEMBL4281335
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C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL4281335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQBSMRRMOZCNRZ-SCTDSRPQSA-N |
1
Targets
6
Activities
1
Assay Types
15
PK Parameters
11
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
2.42
ALogP
7
HBA
3
HBD
112.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.22 | 8.1217 | 0.6 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14.0 | ng.hr.mL-1 | Mus musculus |
| CL | 10.0 | uL/min | Homo sapiens |
| CL | 18.0 | uL/min | Mus musculus |
| CL | 10.0 | uL/min | Rattus norvegicus |
| CL | 26.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 18.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Rattus norvegicus |
| F | 5.0 | % | Mus musculus |
| F | 5.0 | % | Mus musculus |
| Fu | 0.031 | - | Rattus norvegicus |
| Fu | 0.056 | - | Mus musculus |
| Fu | 0.03 | - | Homo sapiens |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.6 | nM | 9.22 | Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 ... | 30290988 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.3 | nM | 8.89 | Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPA... | 30243592 |
| Tyrosine-protein kinase BTK | IC50 | = | 6.1 | nM | 8.21 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed ... | 30290988 |
| Tyrosine-protein kinase BTK | IC50 | = | 14.0 | nM | 7.85 | Inhibition of BTK in human PBMC | 30243592 |
| Tyrosine-protein kinase BTK | IC50 | = | 52.0 | nM | 7.28 | Inhibition of BTK in human WBC | 30243592 |
| Tyrosine-protein kinase BTK | IC50 | = | 52.0 | nM | 7.28 | Inhibition of BTK in human whole blood | 30290988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30290988 | 10.1016/j.bmcl.2018.09.033 | ADMET | 8 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | ADMET | 5 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | Mus musculus | 4 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Mus musculus | 4 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | Tyrosine-protein kinase BTK | 3 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Tyrosine-protein kinase BTK | 3 |
| 30243592 | 10.1016/j.bmcl.2018.09.018 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Cytochrome P450 2C9 | 1 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Cytochrome P450 2D6 | 1 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine