Compound Detail
CHEMBL250021
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CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(-c4cc(O)ccc4Cl)cc(C)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL250021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGKZQFXBRTXGLE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
5.21
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 9.4 | 8.29 | 0.4 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.49 | 8.49 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | Ki | = | 0.4 | nM | 9.4 | Inhibition of Abl | 17827012 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.2 | nM | 8.49 | Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... | - |
| Tyrosine-protein kinase ABL1 | Ki | = | 66.0 | nM | 7.18 | Inhibition of Abl-T315I mutant | 17827012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827012 | 10.1016/j.bmcl.2007.08.043 | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine