Compound Detail
CHEMBL4744617
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CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc4[nH]ccc34)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL4744617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PURCRNBCKBOXFH-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
874.0
MW (Da)
1.79
ALogP
15
HBA
4
HBD
251.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.91
IC50 1 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon CHEMBL3763008 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Protein cereblon/Tyrosine-protein kinase JAK2 CHEMBL4742263 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.91 | 6.91 | 122.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon | IC50 | = | 0.31 | nM | 9.51 | Binding affinity to CRBN (unknown origin) measured by Fluorescent Polarization a... | 35300081 |
| Protein cereblon/Tyrosine-protein kinase JAK2 | EC50 | = | 122.0 | nM | 6.91 | PROTAC activity at CRBN/JAK2 in human MHHCALL4 cells assessed as protein degrada... | 34141075 |
| Unchecked | EC50 | = | 122.0 | nM | 6.91 | Protac activity at E3 ubiquitin ligase/JAK2 in human MHH-CALL-4 cells assessed a... | 36518705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34141075 | 10.1021/acsmedchemlett.1c00245 | Protein cereblon/Tyrosine-protein kinase JAK2 | 1 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon/Tyrosine-protein kinase JAK2 | 1 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Unchecked | 1 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon/GSPT1 | 1 |
| 35300081 | 10.1021/acsmedchemlett.1c00650 | Protein cereblon | 1 |
| 36518705 | 10.1021/acsmedchemlett.2c00457 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine