Compound Detail
CHEMBL4753332
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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4753332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTUWPAUJZCCHLM-MAOURQADSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
783.8
MW (Da)
2.55
ALogP
16
HBA
5
HBD
239.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.52 | 5.52 | 3035.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 3035.0 | nM | 5.52 | Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... | 33064004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DNA | 2 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | ADMET | 2 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | Unchecked | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | K562 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | MEL-JUSO | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | HCT-116 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | PC-3 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DU-145 | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | U-87 MG | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | ADMET | 1 |
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DNA topoisomerase 2-alpha | 1 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | dsDNA | 1 |
| 39088428 | 10.1021/acs.jmedchem.4c00614 | K562 | 1 |
Data from ChEMBL 36 via Core Engine