Compound Detail
CHEMBL4846828
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C=CC(=O)C[C@@H]1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
Basic Information
| ChEMBL ID | CHEMBL4846828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHODWDDAHBRXHH-WOJBJXKFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
7.12
ALogP
6
HBA
2
HBD
100.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Ki 1 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL3259478 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 7.9 | nM | 8.1 | Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-... | 34055226 |
| Tyrosine-protein kinase BTK | Ki | = | 11.7 | nM | 7.93 | Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) ... | 34055226 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of BTK in Wistar rat whole blood assessed as reduction in anti-IgD-in... | 34055226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055226 | 10.1021/acsmedchemlett.1c00044 | Tyrosine-protein kinase BTK | 4 |
| 34055226 | 10.1021/acsmedchemlett.1c00044 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine