Compound Detail
CHEMBL5589636
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CNC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL5589636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKIXPZAHPHKWJJ-IBGZPJMESA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
599.7
MW (Da)
3.26
ALogP
12
HBA
2
HBD
171.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Ki 1 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.22 | 8.5325 | 0.6 | 4 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Ki | 8.29 | 8.29 | 5.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.6 | nM | 9.22 | Inhibition of NanoLuc fused BTK (unknown origin) transiently transfected in HEK2... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.2 | nM | 8.92 | Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues)... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 3.6 | nM | 8.44 | Covalent inhibition of full length N-terminal GST tagged BTK (2 to 659 residues)... | 39119945 |
| Tyrosine-protein kinase BTK | Ki | = | 5.07 | nM | 8.29 | Binding affinity to full length N-terminal GST tagged BTK (2 to 659 residues) (u... | 39119945 |
| Tyrosine-protein kinase BTK | IC50 | = | 28.0 | nM | 7.55 | 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 | TMD8 | 20 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Tyrosine-protein kinase BTK | 17 |
| 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 | 2 |
| 39119945 | 10.1021/acs.jmedchem.3c01927 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine