Compound Detail
CHEMBL5800637
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CCn1cc(Nc2nccc(-c3ccc4c(c3)CN([C@@H]3CCOC3)CC[C@@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5800637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGBQBYQPWRNPSF-RDGATRHJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
4.25
ALogP
11
HBA
2
HBD
136.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.3 | 6.3 | 505.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 505.0 | nM | 6.3 | BTK-POLYGAT-LS ASSAY: The purpose of the BTK in vitro assay is to determine comp... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 505.0 | nM | 6.3 | In Vitro Kinase Assay: The purpose of the BTK in vitro assay is to determine com... | - |
Data from ChEMBL 36 via Core Engine