Compound Detail
CHEMBL4593649
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O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4cccc(F)c4)c3)ccc12)C1CC1
Basic Information
| ChEMBL ID | CHEMBL4593649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXOVNNMQDFPQKY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.66
ALogP
4
HBA
3
HBD
104.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.62
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AP2-associated protein kinase 1 CHEMBL3830 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| BMP-2-inducible protein kinase CHEMBL4522 | Ki | 7.28 | 7.28 | 53.0 | 1 |
| AP2-associated protein kinase 1 CHEMBL3830 | IC50 | 6.42 | 6.42 | 379.0 | 1 |
| Serine/threonine-protein kinase 16 CHEMBL3938 | Ki | 6.29 | 6.29 | 510.0 | 1 |
| BMP-2-inducible protein kinase CHEMBL4522 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AP2-associated protein kinase 1 | Ki | = | 24.0 | nM | 7.62 | Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... | 32184967 |
| BMP-2-inducible protein kinase | Ki | = | 53.0 | nM | 7.28 | Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... | 32184967 |
| AP2-associated protein kinase 1 | IC50 | = | 379.0 | nM | 6.42 | Inhibition of tracer K5 binding to N-terminal nano luciferase-fused AAK1 (unknow... | 32184967 |
| Serine/threonine-protein kinase 16 | Ki | = | 510.0 | nM | 6.29 | Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... | 32184967 |
| BMP-2-inducible protein kinase | IC50 | = | 1190.0 | nM | 5.92 | Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unkno... | 32184967 |
| Cyclin-G-associated kinase | Ki | = | 4600.0 | nM | 5.34 | Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-termina... | 32184967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184967 | 10.1021/acsmedchemlett.9b00399 | AP2-associated protein kinase 1 | 2 |
| 32184967 | 10.1021/acsmedchemlett.9b00399 | BMP-2-inducible protein kinase | 2 |
| 32184967 | 10.1021/acsmedchemlett.9b00399 | Cyclin-G-associated kinase | 2 |
| 32184967 | 10.1021/acsmedchemlett.9b00399 | Serine/threonine-protein kinase 16 | 2 |
| 32184967 | 10.1021/acsmedchemlett.9b00399 | U2OS | 1 |
Data from ChEMBL 36 via Core Engine