Compound Detail
CHEMBL522881
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Basic Information
| ChEMBL ID | CHEMBL522881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RISBHRGHXBAQJW-XDHOZWIPSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
321.4
MW (Da)
3.87
ALogP
3
HBA
3
HBD
56.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| SK-N-MC CHEMBL614163 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| HEp-2 CHEMBL614735 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human SW620 cells after 72 hrs by MTT test | 18358728 |
| SK-N-MC | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay | 19601577 |
| WI-38 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human WI38 cells after 72 hrs by MTT test | 18358728 |
| MIA PaCa-2 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human MiaPaCa2 cells after 72 hrs by MTT test | 18358728 |
| HEp-2 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human Hep2 cells after 72 hrs by MTT test | 18358728 |
| HeLa | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT test | 18358728 |
| MCF7 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT test | 18358728 |
| Plasmodium falciparum | IC50 | = | 3640.0 | nM | 5.44 | Anti-parasitic activity against Plasmodium falciparum 3D7 infected in human eryt... | 30453246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18358728 | 10.1016/j.bmc.2008.03.006 | HEp-2 | 1 |
| 18358728 | 10.1016/j.bmc.2008.03.006 | HeLa | 1 |
| 18358728 | 10.1016/j.bmc.2008.03.006 | SW-620 | 1 |
| 18358728 | 10.1016/j.bmc.2008.03.006 | MCF7 | 1 |
| 18358728 | 10.1016/j.bmc.2008.03.006 | WI-38 | 1 |
| 18358728 | 10.1016/j.bmc.2008.03.006 | MIA PaCa-2 | 1 |
| 19601577 | 10.1021/jm900552r | SK-N-MC | 1 |
| 19601577 | 10.1021/jm900552r | MRC5 | 1 |
| 30453246 | 10.1016/j.ejmech.2018.11.013 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine