Compound Detail
CHEMBL4085868
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C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4085868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQBOZCORBWWYIG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
11
PK Parameters
16
Publications
0
Known Names
Molecular Properties
634.7
MW (Da)
5.02
ALogP
8
HBA
3
HBD
125.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.24
Ki 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.87 | 5.87 | 1359.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.7 | 5.7 | 2014.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.23 | 5.23 | 5882.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 291.28 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 317.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 150.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 316.77 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 226.39 | nM | Rattus norvegicus |
| Cmax | 3844.09 | nM | Rattus norvegicus |
| F | 4.76 | % | Rattus norvegicus |
| T1/2 | 7.87 | hr | Rattus norvegicus |
| T1/2 | 0.24 | hr | Rattus norvegicus |
| Tmax | 0.083 | 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 | IC50 | = | 5.8 | nM | 8.24 | Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... | 28315597 |
| Tyrosine-protein kinase BTK | Ki | = | 113.0 | nM | 6.95 | Reversible inhibition of full length recombinant human N-terminal His tagged BKT... | 28315597 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 1359.0 | nM | 5.87 | Inhibition of full length recombinant human N-terminal GST-tagged BMX expressed ... | 28315597 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 2014.0 | nM | 5.7 | Inhibition of recombinant human N-terminal GST-tagged JAK3 (781 to end residues)... | 28315597 |
| Epidermal growth factor receptor | IC50 | = | 5882.0 | nM | 5.23 | 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