Compound Detail
CHEMBL398845
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CCN(CC)CCN1CCC(S(=O)(=O)c2ccc(Nc3nnc4cc(-c5cc(O)ccc5Cl)cc(C)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL398845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGLCDBGHDFMOIL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
609.2
MW (Da)
5.68
ALogP
9
HBA
2
HBD
111.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 8.46 | 7.625 | 3.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | Ki | = | 3.5 | nM | 8.46 | Inhibition of Abl | 17827012 |
| Tyrosine-protein kinase ABL1 | Ki | = | 163.0 | nM | 6.79 | 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