Compound Detail
CHEMBL477052
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Basic Information
| ChEMBL ID | CHEMBL477052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSNRKPCFLXRJGN-PHEQNACWSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
4.02
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.35
EC50 1 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.17 | 5.17 | 6740.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 4.99 | 4.99 | 10300.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.61 | 4.61 | 24300.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.61 | 4.61 | 24400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human KB cells after 72 hrs by MTT assay | 19243951 |
| NCI-H460 | IC50 | = | 6740.0 | nM | 5.17 | Cytotoxicity against human NCI-H460 cells after 72 hrs by MTT assay | 21504179 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 10300.0 | nM | 4.99 | Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... | 29223100 |
| BGC-823 | IC50 | = | 24400.0 | nM | 4.61 | Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay | 19243951 |
| HL-60 | IC50 | = | 24300.0 | nM | 4.61 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19243951 |
| NON-PROTEIN TARGET | IC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay | 19243951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21504179 | 10.1021/jm200017g | NCI-H460 | 47 |
| 21504179 | 10.1021/jm200017g | Transcription factor Jun | 3 |
| 21504179 | 10.1021/jm200017g | Mus musculus | 3 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | BGC-823 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | KB | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | HL-60 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | NON-PROTEIN TARGET | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | No relevant target | 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