Compound Detail
CHEMBL4762397
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C=CC(=O)N(C)Cc1c[nH]c2ncnc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)c12
Basic Information
| ChEMBL ID | CHEMBL4762397 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMPKWKAQXXADIE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
5.63
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 10.85 | 7.9933 | 0.0 | 3 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.7 | mL.min-1.kg-1 | Homo sapiens |
| CL | 300.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.693 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.554 | mL.min-1.kg-1 | Mus musculus |
| F | 2.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.014 | nM | 10.85 | Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYD... | 31620235 |
| Tyrosine-protein kinase BTK | IC50 | = | 80.0 | nM | 7.1 | Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi... | 31620235 |
| Tyrosine-protein kinase BTK | IC50 | = | 934.0 | nM | 6.03 | Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-... | 31620235 |
| Cytoplasmic tyrosine-protein kinase BMX | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of BMX (unknown origin) | 31620235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31620235 | 10.1021/acsmedchemlett.9b00317 | ADMET | 8 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase BTK | 6 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Unchecked | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Mus musculus | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Epidermal growth factor receptor | 2 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Cytoplasmic tyrosine-protein kinase BMX | 1 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Tyrosine-protein kinase JAK3 | 1 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 31620235 | 10.1021/acsmedchemlett.9b00317 | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine