Compound Detail
CHEMBL5410624
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Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(OCC(=O)N4CCC(CN5CCN(CCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)CC2)c1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL5410624 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMSNFNLFZRKDIO-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
993.5
MW (Da)
4.23
ALogP
15
HBA
2
HBD
224.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
EC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein cereblon/Phospholipid hydroperoxide glutathione peroxidase CHEMBL5465208 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Calu-1 CHEMBL613505 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HEK-293T CHEMBL3706568 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein cereblon/Phospholipid hydroperoxide glutathione peroxidase | EC50 | = | 30.0 | nM | 7.52 | PROTAC activity at CRBN/GPX4 in human HT-1080 cells assessed as induction of GPX... | 37087895 |
| HT-1080 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human HT-1080 cells assessed as reduction in ... | 37087895 |
| A-375 | IC50 | = | 200.0 | nM | 6.7 | Antiproliferative activity against human A-375 cells assessed as reduction in ce... | 37087895 |
| Calu-1 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human Calu-1 cells assessed as reduction in c... | 37087895 |
| HEK-293T | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against HEK293T cells assessed as reduction in cell viability measu... | 37087895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37087895 | 10.1016/j.ejmech.2023.115343 | Protein cereblon/Phospholipid hydroperoxide glutathione peroxidase | 11 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | HT-1080 | 4 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | HEK-293T | 2 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | Calu-1 | 1 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | A-375 | 1 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | Mus musculus | 1 |
| 37087895 | 10.1016/j.ejmech.2023.115343 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine