Compound Detail
CHEMBL5846327
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C=CC(=O)N1CC[C@]2(C1)C[C@@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc31)C2
Basic Information
| ChEMBL ID | CHEMBL5846327 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHMAKMLWAUSTMS-VLKRCARLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
586.8
MW (Da)
6.27
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 0.29 | nM | 9.54 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase TXK | IC50 | = | 0.34 | nM | 9.47 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase Tec | IC50 | = | 3.24 | nM | 8.49 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
Data from ChEMBL 36 via Core Engine