Compound Detail
CHEMBL5647005
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COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5647005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZSUQTFUAGZIRM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
4.86
ALogP
8
HBA
3
HBD
118.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.74 | 7.145 | 1.8 | 2 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.57 | 7.57 | 26.7 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.42 | 6.42 | 383.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.32 | 5.32 | 4820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 1.81 | nM | 8.74 | Inhibition of human JNK1 in presence of ATP | 37776574 |
| Mitogen-activated protein kinase 10 | IC50 | = | 10.5 | nM | 7.98 | Inhibition of human JNK3 in presence of ATP | 37776574 |
| Mitogen-activated protein kinase 9 | IC50 | = | 12.7 | nM | 7.9 | Inhibition of human JNK2 in presence of ATP | 37776574 |
| Cytochrome P450 2D6 | IC50 | = | 26.7 | nM | 7.57 | Inhibition of CYP2D6 (unknown origin) using vivid EOMCC as substrate | 37776574 |
| Cytochrome P450 3A4 | IC50 | = | 383.0 | nM | 6.42 | Inhibition of CYP3A4 (unknown origin) using vivid BOMCC as substrate | 37776574 |
| Mitogen-activated protein kinase 8 | IC50 | = | 2810.0 | nM | 5.55 | Inhibition of JNK1 (unknown origin) expressed in HEK293 cells assessed as target... | 37776574 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4820.0 | nM | 5.32 | Inhibition of human ERG | 37776574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37776574 | 10.1016/j.ejmech.2023.115779 | K562 | 19 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 8 | 3 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 9 | 2 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Mitogen-activated protein kinase 10 | 2 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Cytochrome P450 2D6 | 1 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Cytochrome P450 3A4 | 1 |
| 37776574 | 10.1016/j.ejmech.2023.115779 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine