Compound Detail
CHEMBL5775653
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C=CC(=O)N1C[C@H](O)C[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
Basic Information
| ChEMBL ID | CHEMBL5775653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJRDQQHOOFZSKH-RTBURBONSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
4.96
ALogP
7
HBA
3
HBD
124.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.4 | 8.225 | 4.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 3.98 | nM | 8.4 | TBD: TBD | - |
| Tyrosine-protein kinase BTK | IC50 | = | 3.98 | nM | 8.4 | Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 6.31 | nM | 8.2 | TBD: TBD | - |
| Tyrosine-protein kinase BTK | IC50 | = | 12.6 | nM | 7.9 | Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... | - |
Data from ChEMBL 36 via Core Engine