Compound Detail
CHEMBL4638510
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C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
Basic Information
| ChEMBL ID | CHEMBL4638510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZUDSNUROXNVPH-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
799.9
MW (Da)
3.16
ALogP
15
HBA
4
HBD
199.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.45
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Serine/threonine-protein kinase WEE1 CHEMBL4630732 | IC50 | 8.45 | 8.45 | 3.6 | 1 |
| Protein cereblon/Serine/threonine-protein kinase WEE1 CHEMBL4630732 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Serine/threonine-protein kinase WEE1 | IC50 | = | 3.58 | nM | 8.45 | PROTAC activity at CRBN/recombinant WEE1 (unknown origin) assessed as induction ... | 35051747 |
| Protein cereblon/Serine/threonine-protein kinase WEE1 | EC50 | = | 100.0 | nM | 7.0 | PROTAC activity at CRBN/WEE1 in human MOLM-4 assessed as induction of WEE1 degra... | 35051747 |
| MOLT-4 | IC50 | = | 390.0 | nM | 6.41 | Antiproliferative activity against human MOLT-4 cells assessed as reduction in c... | 38663873 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35051747 | 10.1016/j.ejmech.2022.114109 | Protein cereblon/Serine/threonine-protein kinase WEE1 | 2 |
| 32832014 | 10.1021/acsmedchemlett.0c00345 | Protein cereblon/Serine/threonine-protein kinase WEE1 | 1 |
| 38663873 | 10.1021/acs.jmedchem.4c00015 | Protein cereblon/Serine/threonine-protein kinase WEE1 | 1 |
| 38663873 | 10.1021/acs.jmedchem.4c00015 | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine