Compound Detail
CHEMBL3916864
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CN(C)CCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1
Basic Information
| ChEMBL ID | CHEMBL3916864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCBMSENIXPZAJT-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
3.90
ALogP
8
HBA
1
HBD
99.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.74 | 6.5 | 1.8 | 2 |
| Serine/threonine-protein kinase AKT CHEMBL2111353 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.04 | 8.04 | 9.1 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1.8 | nM | 8.74 | P70S6K Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 wel... | - |
| Unchecked | IC50 | = | 1.8 | nM | 8.74 | Inhibition of p70S6K (unknown origin) | 34481987 |
| Serine/threonine-protein kinase AKT | IC50 | = | 6.9 | nM | 8.16 | Inhibition of Akt (unknown origin) | 34481987 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.1 | nM | 8.04 | AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... | - |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.1 | nM | 8.04 | AKT Enzyme Assay: A TTP Mosquito liquid handling instrument is used to place 125... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human ERG by patch clamp assay | 34481987 |
| Unchecked | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of Akt/p70S6K in human MDA-MB-436 cells assessed as inhibition of S6 ... | 34481987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34481987 | 10.1016/j.bmcl.2021.128352 | Unchecked | 2 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Serine/threonine-protein kinase AKT | 1 |
| 34481987 | 10.1016/j.bmcl.2021.128352 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine