Compound Detail
CHEMBL5589957
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CCOC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5589957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDKPYHRFBNCZIO-FQEVSTJZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
4.08
ALogP
13
HBA
1
HBD
168.3
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.58 | 7.52 | 26.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 26.0 | nM | 7.58 | Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK2... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 35.0 | nM | 7.46 | Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia... | 39119945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase BTK | 9 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Epidermal growth factor receptor | 5 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase JAK3 | 1 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase ITK/TSK | 1 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine