Compound Detail
CHEMBL5557402
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COC(=O)[C@@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(O)c(OC)cc(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c1C4=O
Basic Information
| ChEMBL ID | CHEMBL5557402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEGRSRWTQPHXSE-WHGYEBBDSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
748.7
MW (Da)
-0.51
ALogP
16
HBA
7
HBD
255.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.62
EC50 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.62 | 23.7 | 1 |
| Supercoiled DNA CHEMBL4649925 | EC50 | 7.48 | 7.48 | 33.2 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.35 | 7.35 | 44.7 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 6.64 | 6.64 | 226.6 | 1 |
| A549 CHEMBL392 | IC50 | 6.3 | 6.3 | 498.7 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 6.21 | 6.21 | 613.2 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.02 | 6.02 | 946.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 23.7 | nM | 7.62 | Cytotoxicity against human KPL-4 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| Supercoiled DNA | EC50 | = | 33.2 | nM | 7.48 | Induction of supercoiled pBR322 DNA (unknown origin) cleavage assessed as relaxa... | 38483132 |
| Jurkat | IC50 | = | 44.7 | nM | 7.35 | Cytotoxicity against human Jurkat cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| NCM460 | IC50 | = | 226.6 | nM | 6.64 | Cytotoxicity against human NCM460 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| A549 | IC50 | = | 498.7 | nM | 6.3 | Cytotoxicity against human A549 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| Caco-2 | IC50 | = | 613.2 | nM | 6.21 | Cytotoxicity against human Caco-2 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| HUVEC | IC50 | = | 946.1 | nM | 6.02 | Cytotoxicity against human HUVEC cells incubated for 72 hrs by CCK-8 assay | 38483132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Jurkat | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | A549 | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Caco-2 | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Unchecked | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | NCM460 | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | HUVEC | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Supercoiled DNA | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | DNA | 1 |
Data from ChEMBL 36 via Core Engine