Compound Detail
CHEMBL4129245
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CC1=C(CC(=O)OCCOc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)C(=O)c2c(O)cccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4129245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBQMKVBSGGEJMP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
1.55
ALogP
11
HBA
1
HBD
177.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.21 | 5.21 | 6110.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.73 | 4.73 | 18580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3270.0 | nM | 5.49 | Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... | 28558333 |
| HepG2 | IC50 | = | 6110.0 | nM | 5.21 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 28558333 |
| A549 | IC50 | = | 18580.0 | nM | 4.73 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 28558333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28558333 | 10.1016/j.ejmech.2017.05.046 | MDA-MB-231 | 2 |
| 28558333 | 10.1016/j.ejmech.2017.05.046 | HepG2 | 2 |
| 28558333 | 10.1016/j.ejmech.2017.05.046 | Unchecked | 2 |
| 28558333 | 10.1016/j.ejmech.2017.05.046 | ADMET | 1 |
| 28558333 | 10.1016/j.ejmech.2017.05.046 | A549 | 1 |
Data from ChEMBL 36 via Core Engine