Compound Detail
CHEMBL4869036
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Cc1noc(-c2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3csc4ccccc34)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4869036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYRVFBYHCQGAGW-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
545.1
MW (Da)
5.93
ALogP
6
HBA
1
HBD
88.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 210.0 | nM | 6.68 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 34506134 |
| 4T1 | IC50 | = | 750.0 | nM | 6.12 | Cytotoxicity against mouse 4T1 cells assessed as reduction in cell viability inc... | 34506134 |
| HT-1080 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human HT-1080 cells assessed as reduction in cell viability... | 34506134 |
| MCF7 | IC50 | = | 8280.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 34506134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34506134 | 10.1021/acs.jmedchem.1c00569 | HT-1080 | 2 |
| 34506134 | 10.1021/acs.jmedchem.1c00569 | 4T1 | 1 |
| 34506134 | 10.1021/acs.jmedchem.1c00569 | MCF7 | 1 |
| 34506134 | 10.1021/acs.jmedchem.1c00569 | Unchecked | 1 |
| 34506134 | 10.1021/acs.jmedchem.1c00569 | Phospholipid hydroperoxide glutathione peroxidase GPX4 | 1 |
Data from ChEMBL 36 via Core Engine