Compound Detail
CHEMBL4096207
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C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4096207 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQDKCJOIUBVSRC-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
11
PK Parameters
16
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
5.89
ALogP
8
HBA
3
HBD
121.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.78
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.78 | 7.78 | 16.5 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 6.47 | 6.47 | 341.3 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.99 | 5.99 | 1033.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.16 | 5.16 | 6863.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1896.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1562.98 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1792.99 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1562.34 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1716.81 | nM | Rattus norvegicus |
| Cmax | 11687.81 | nM | Rattus norvegicus |
| F | 11.48 | % | Rattus norvegicus |
| T1/2 | 3.87 | hr | Rattus norvegicus |
| T1/2 | 0.608 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 0.017 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | Ki | = | 6.0 | nM | 8.22 | Reversible inhibition of full length recombinant human N-terminal His tagged BKT... | 28315597 |
| Tyrosine-protein kinase BTK | IC50 | = | 16.5 | nM | 7.78 | Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... | 28315597 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 341.3 | nM | 6.47 | Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed ... | 28315597 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 1033.0 | nM | 5.99 | Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues)... | 28315597 |
| Epidermal growth factor receptor | IC50 | = | 6863.0 | nM | 5.16 | Inhibition of recombinant human N-terminal GST-tagged wild-type EGFR (695 to end... | 28315597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Rattus norvegicus | 13 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Tyrosine-protein kinase BTK | 4 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | PBMC | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Unchecked | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SKM-1 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | NB-4 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U-937 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Pfeiffer | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | OCI-AML-3 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Ramos | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U2932 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | MV4-11 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SU-DHL-2 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Epidermal growth factor receptor | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Tyrosine-protein kinase JAK3 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
Data from ChEMBL 36 via Core Engine