Compound Detail
CHEMBL521819
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Basic Information
| ChEMBL ID | CHEMBL521819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDLQDNAYWRDPQN-FIFLTTCUSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
4.03
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
EC50 1 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.88 | 5.88 | 1320.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 1320.0 | nM | 5.88 | Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... | 29223100 |
| LNCaP | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay | 19249204 |
| MCF7 | IC50 | = | 2400.0 | nM | 5.62 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19249204 |
| MDA-MB-231 | IC50 | = | 2400.0 | nM | 5.62 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 19249204 |
| PC-3 | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19249204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19249204 | 10.1016/j.bmcl.2009.01.104 | LNCaP | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF7 | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MDA-MB-231 | 2 |
| 20934787 | 10.1016/j.ejmech.2010.09.037 | RAW264.7 | 2 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | PC-3 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF-10A | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | ADMET | 1 |
| 20060305 | 10.1016/j.bmc.2009.12.045 | HCT-116 | 1 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
Data from ChEMBL 36 via Core Engine