Compound Detail
CHEMBL3909070
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Cl.Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
Basic Information
| ChEMBL ID | CHEMBL3909070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDGYRKDHQORLNT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545076 |
| Active Moiety | CHEMBL3545076 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
4.30
ALogP
6
HBA
1
HBD
75.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase CHEMBL3832633 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.32 | 5.32 | 4780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase | IC50 | = | 3.79 | nM | 8.42 | Inhibition of recombinant human N-terminal His6-tagged p70S6K (1 to 421 residues... | - |
| Mus musculus | IC50 | = | 1970.0 | nM | 5.71 | In vivo inhibition of p70S6K in human HCT116 cells xenografted in po dosed athym... | - |
| NON-PROTEIN TARGET | IC50 | = | 4780.0 | nM | 5.32 | Antiangiogenic activity in HUVEC co-cultured with NHDF assessed as inhibition of... | - |
Data from ChEMBL 36 via Core Engine