Compound Detail
CHEMBL5557704
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COc1ccc2c(c1OC)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#C/C=C\C#C[C@H]2O)N3
Basic Information
| ChEMBL ID | CHEMBL5557704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADWCTSUFKCFQIT-ZSJKHPCMSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
1.26
ALogP
9
HBA
4
HBD
137.8
PSA (Ų)
0.24
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.0
EC50 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Jurkat CHEMBL397 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| A549 CHEMBL392 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| Supercoiled DNA CHEMBL4649925 | EC50 | 7.76 | 7.76 | 17.3 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 7.42 | 7.42 | 37.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 0.1 | nM | 10.0 | Cytotoxicity against human Jurkat cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Cytotoxicity against human KPL-4 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| A549 | IC50 | = | 1.3 | nM | 8.89 | Cytotoxicity against human A549 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| NCM460 | IC50 | = | 6.0 | nM | 8.22 | Cytotoxicity against human NCM460 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| HUVEC | IC50 | = | 6.8 | nM | 8.17 | Cytotoxicity against human HUVEC cells incubated for 72 hrs by CCK-8 assay | 38483132 |
| Supercoiled DNA | EC50 | = | 17.3 | nM | 7.76 | Induction of supercoiled pBR322 DNA (unknown origin) cleavage assessed as relaxa... | 38483132 |
| Caco-2 | IC50 | = | 37.9 | nM | 7.42 | Cytotoxicity against human Caco-2 cells incubated for 72 hrs by CCK-8 assay | 38483132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Supercoiled DNA | 13 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | ADMET | 11 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Calf thymus DNA | 5 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | Unchecked | 3 |
| 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 | NCM460 | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | HUVEC | 1 |
| 38483132 | 10.1021/acs.jmedchem.3c02049 | DNA | 1 |
Data from ChEMBL 36 via Core Engine