Compound Detail
CHEMBL4757229
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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(OC)cccc2C3=O)[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL4757229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBMXRYALFPXLMA-UCPUWLPESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
2.46
ALogP
11
HBA
3
HBD
152.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.35 | 5.35 | 4475.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.34 | 5.34 | 4522.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.25 | 5.25 | 5633.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.19 | 5.19 | 6492.0 | 1 |
| MEL-JUSO CHEMBL1075501 | IC50 | 5.13 | 5.13 | 7343.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.05 | 5.05 | 8847.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4475.0 | nM | 5.35 | Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... | 33064004 |
| PC-3 | IC50 | = | 4522.0 | nM | 5.34 | Cytotoxicity in human PC-3 cells assessed as reduction in cell viability incubat... | 33064004 |
| K562 | IC50 | = | 5633.0 | nM | 5.25 | Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... | 33064004 |
| DU-145 | IC50 | = | 6492.0 | nM | 5.19 | Cytotoxicity in human DU-145 cells assessed as reduction in cell viability incub... | 33064004 |
| MEL-JUSO | IC50 | = | 7343.0 | nM | 5.13 | Cytotoxicity in human MEL-JUSO cells assessed as reduction in cell viability inc... | 33064004 |
| U-87 MG | IC50 | = | 8847.0 | nM | 5.05 | Cytotoxicity in human U87 cells assessed as reduction in cell viability incubate... | 33064004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33064004 | 10.1021/acs.jmedchem.0c01191 | DNA | 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 |
Data from ChEMBL 36 via Core Engine