Compound Detail
CHEMBL5590893
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COC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5590893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDUNAZSUROMMAF-IBGZPJMESA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
3.69
ALogP
13
HBA
1
HBD
168.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.2 | 7.49 | 6.3 | 4 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 7.62 | 7.62 | 24.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 6.3 | nM | 8.2 | Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues)... | 39119945 |
| Tyrosine-protein kinase BTK | Ki | = | 24.2 | nM | 7.62 | Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (u... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 38.0 | nM | 7.42 | Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK2... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 57.0 | nM | 7.24 | Covalent inhibition of full-length BTK (unknown origin) expressed in Escherichia... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 79.0 | nM | 7.1 | Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues)... | 39119945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase BTK | 15 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Epidermal growth factor receptor | 6 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase JAK3 | 2 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase ITK/TSK | 2 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine