Compound Detail
CHEMBL5786077
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C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(N(C)C(C)=O)ccc31)C2
Basic Information
| ChEMBL ID | CHEMBL5786077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFXJEHXKSRGUJJ-LBLBPIOVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
4.73
ALogP
8
HBA
1
HBD
113.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.19 | 9.19 | 0.6 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 8.9 | 8.9 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase TXK | IC50 | = | 0.39 | nM | 9.41 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.64 | nM | 9.19 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 0.97 | nM | 9.01 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
| Tyrosine-protein kinase Tec | IC50 | = | 1.26 | nM | 8.9 | Kinase Inhibition Assay: The in vitro kinase assays were performed at Nanosyn (S... | - |
Data from ChEMBL 36 via Core Engine