Compound Detail
CHEMBL5431802
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C=CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
Basic Information
| ChEMBL ID | CHEMBL5431802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDZFZFNURJLLIU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
828.0
MW (Da)
3.94
ALogP
15
HBA
4
HBD
199.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| A498 CHEMBL614516 | IC50 | 6.97 | 6.97 | 107.5 | 1 |
| SUM149PT CHEMBL4296497 | IC50 | 6.66 | 6.66 | 217.7 | 1 |
| Protein cereblon/Serine/threonine-protein kinase WEE1 CHEMBL4630732 | IC50 | 6.17 | 6.17 | 681.2 | 1 |
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 5.53 | 5.53 | 2974.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4585.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4658.0 | ng.hr.mL-1 | Mus musculus |
| MRT | 0.943 | hr | Mus musculus |
| T1/2 | 1.31 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 46.0 | nM | 7.34 | Antiproliferative activity against human MV4-11 cells assessed as cell growth in... | 36170799 |
| A498 | IC50 | = | 107.48 | nM | 6.97 | Antiproliferative activity against human A498 cells assessed as cell growth inhi... | 36170799 |
| SUM149PT | IC50 | = | 217.67 | nM | 6.66 | Antiproliferative activity against human SUM149PT cells assessed as cell growth ... | 36170799 |
| Protein cereblon/Serine/threonine-protein kinase WEE1 | IC50 | = | 681.25 | nM | 6.17 | Inhibition of Wee1 (unknown origin) | 36170799 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 2974.0 | nM | 5.53 | 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 | 30 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Unchecked | 13 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Cyclin-dependent kinase 1 | 10 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | MV4-11 | 7 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | ADMET | 4 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Mus musculus | 4 |
| 36170799 | 10.1016/j.ejmech.2022.114786 | Serine/threonine-protein kinase PLK1 | 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 | Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase | 1 |
Data from ChEMBL 36 via Core Engine