Compound Detail
CHEMBL5440332
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C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
Basic Information
| ChEMBL ID | CHEMBL5440332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLXZWTDLTOPFFS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
975.1
MW (Da)
1.94
ALogP
19
HBA
5
HBD
256.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Serine/threonine-protein kinase WEE1 CHEMBL4630732 | IC50 | 6.39 | 6.39 | 407.8 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.66 | 5.66 | 2201.0 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.63 | 5.63 | 2348.0 | 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 | = | 407.8 | nM | 6.39 | Inhibition of Wee1 (unknown origin) | 36170799 |
| MV4-11 | IC50 | = | 2201.0 | nM | 5.66 | Antiproliferative activity against human MV4-11 cells assessed as cell growth in... | 36170799 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 2348.0 | nM | 5.63 | Inhibition of PLK1 (unknown origin) | 36170799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36170799 | 10.1016/j.ejmech.2022.114786 | Protein cereblon/Serine/threonine-protein kinase WEE1 | 2 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Serine/threonine-protein kinase PLK1 | 1 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | MV4-11 | 1 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | SUM149PT | 1 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | A498 | 1 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine