Compound Detail
CHEMBL5902117
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O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](CO)OC3)c12
Basic Information
| ChEMBL ID | CHEMBL5902117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSFCZQSJQXFJDS-CRAIPNDOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
4.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.43 | 9.31 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.37 | nM | 9.43 | Radiometric Assay: Enzyme assay using full length recombinant active form of wil... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.56 | nM | 9.25 | Radiometric Assay: Enzyme assay using full length recombinant active form of wil... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.56 | nM | 9.25 | Radiometric Assay: Enzyme assay using full length recombinant active form of wil... | - |
Data from ChEMBL 36 via Core Engine