Compound Detail
CHEMBL5090416
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CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)cc4)nc4[nH]ccc34)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL5090416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBEBZVDAHMXWJN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
819.0
MW (Da)
3.30
ALogP
13
HBA
4
HBD
214.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.7
Kd 1 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon CHEMBL3763008 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | Kd | 10.66 | 10.66 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon | IC50 | = | 0.02 | nM | 10.7 | Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization a... | 35300081 |
| Tyrosine-protein kinase JAK2 | Kd | = | 0.022 | nM | 10.66 | Binding affinity to JAK2 (unknown origin) | 35300081 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity against human CD45(+/+) leukemia cell derived from PDX-SJBALL020589... | 35300081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Unchecked | 15 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon/Tyrosine-protein kinase JAK2 | 7 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon/JAK1 | 3 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon/GSPT1 | 2 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Tyrosine-protein kinase JAK2 | 2 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon | 1 |
Data from ChEMBL 36 via Core Engine