Compound Detail
CHEMBL440963
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Cc1cc(-c2c(F)ccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL440963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPTPEUDRFUOZSX-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
4.10
ALogP
8
HBA
3
HBD
120.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.47
IC50 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.51 | 8.51 | 3.1 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 8.47 | 7.88 | 3.4 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.1 | nM | 8.51 | Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... | - |
| Tyrosine-protein kinase ABL1 | Ki | = | 3.4 | nM | 8.47 | Inhibition of Abl | 17827012 |
| Tyrosine-protein kinase ABL1 | Ki | = | 3.4 | nM | 8.47 | Binding affinity to Abl (unknown origin) assessed as inhibition constant | 28851503 |
| Tyrosine-protein kinase ABL1 | Ki | = | 51.0 | nM | 7.29 | Inhibition of Abl-T315I mutant | 17827012 |
| Tyrosine-protein kinase ABL1 | Ki | = | 51.0 | nM | 7.29 | Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition con... | 28851503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827012 | 10.1016/j.bmcl.2007.08.043 | Tyrosine-protein kinase ABL1 | 2 |
| 28851503 | 10.1016/j.ejmech.2017.08.009 | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine