Compound Detail
CHEMBL5593061
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N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NCCCCC#Cc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5593061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIYSEBHHSBKGIO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
791.9
MW (Da)
4.10
ALogP
11
HBA
4
HBD
206.6
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 CHEMBL2835 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| HEL CHEMBL613888 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK1 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of JAK1 (unknown origin) | 38838918 |
| HEL | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against HEL cells | 38838918 |
| K562 | IC50 | = | 6100.0 | nM | 5.21 | Antiproliferative activity against human K562 cells | 38838918 |
| THP-1 | IC50 | = | 10500.0 | nM | 4.98 | Antiproliferative activity against human THP-1 cells | 38838918 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38838918 | 10.1016/j.bmcl.2024.129838 | Protein cereblon/JAK1 | 9 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Signal transducer and activator of transcription 1-alpha/beta | 3 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Signal transducer and activator of transcription 3 | 3 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Tyrosine-protein kinase JAK1 | 2 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Protein cereblon/Tyrosine-protein kinase JAK2 | 2 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | HEL | 1 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | K562 | 1 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | THP-1 | 1 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Protein cereblon/Tyrosine-protein kinase JAK3 | 1 |
| 38838918 | 10.1016/j.bmcl.2024.129838 | Protein cereblon/Non-receptor tyrosine-protein kinase TYK2 | 1 |
Data from ChEMBL 36 via Core Engine