Compound Detail
CHEMBL44742
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Basic Information
| ChEMBL ID | CHEMBL44742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZJYHQQXYFCXGV-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
5.12
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 6.43 | 6.335 | 369.0 | 2 |
| NUGC-3 CHEMBL614208 | IC50 | 6.22 | 6.22 | 603.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.02 | 6.02 | 961.0 | 1 |
| MCF7S CHEMBL614328 | IC50 | 5.92 | 5.92 | 1197.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5668.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 62.0 | nM | 7.21 | In vitro anticancer activity against murine leukemic P388 cells | 12699388 |
| MES-SA/Dx5 | IC50 | = | 369.0 | nM | 6.43 | In vitro anticancer activity against human uterus MES-SA/Dx5 subline (doxorubici... | 12699388 |
| MES-SA/Dx5 | IC50 | = | 576.0 | nM | 6.24 | In vitro anticancer activity against human uterus MES-SA cells | 12699388 |
| NUGC-3 | IC50 | = | 603.0 | nM | 6.22 | In vitro anticancer activity against human gastric NUGC3 cells | 12699388 |
| MCF7 | IC50 | = | 961.0 | nM | 6.02 | In vitro anticancer activity against human breast MCF-7/ADR subline (adriamycin-... | 12699388 |
| MCF7S | IC50 | = | 1197.0 | nM | 5.92 | In vitro anticancer activity against human breast MCF-7 cells | 12699388 |
| HepG2 | IC50 | = | 5668.0 | nM | 5.25 | In vitro anticancer activity against human hepatocellular HepG2 cells | 12699388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699388 | 10.1021/jm020471r | MES-SA/Dx5 | 2 |
| 12699388 | 10.1021/jm020471r | No relevant target | 1 |
| 12699388 | 10.1021/jm020471r | NUGC-3 | 1 |
| 12699388 | 10.1021/jm020471r | HepG2 | 1 |
| 12699388 | 10.1021/jm020471r | MCF7S | 1 |
| 12699388 | 10.1021/jm020471r | MCF7 | 1 |
| 12699388 | 10.1021/jm020471r | P388 | 1 |
Data from ChEMBL 36 via Core Engine