Compound Detail
CHEMBL488644
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Basic Information
| ChEMBL ID | CHEMBL488644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOACPUXUWCASLE-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
302.4
MW (Da)
3.71
ALogP
4
HBA
1
HBD
42.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.8 | 5.8 | 1570.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.59 | 5.48 | 2580.0 | 2 |
| LS174T CHEMBL614097 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.21 | 5.21 | 6230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human U-937 cells | 38889607 |
| MCF7 | IC50 | = | 1080.0 | nM | 5.97 | Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay | 18513976 |
| A-375 | IC50 | = | 1570.0 | nM | 5.8 | Cytotoxicity against human A375 cells after 96 hrs by MTT assay | 18513976 |
| A-375 | IC50 | = | 1570.0 | nM | 5.8 | Cytotoxicity against human A375 cells after 96 hrs by MTT assay | 19278757 |
| HL-60 | IC50 | = | 2070.0 | nM | 5.68 | Antiproliferative activity against human HL-60 cells | 38889607 |
| NON-PROTEIN TARGET | IC50 | = | 2580.0 | nM | 5.59 | Cytotoxicity against human M4Be cells after 96 hrs by MTT assay | 18513976 |
| LS174T | IC50 | = | 4120.0 | nM | 5.38 | Cytotoxicity against human LS174T cells after 96 hrs by MTT assay | 18513976 |
| NON-PROTEIN TARGET | IC50 | = | 4230.0 | nM | 5.37 | Cytotoxicity against human RPMI7591 cells after 96 hrs by MTT assay | 18513976 |
| Raji | IC50 | = | 6230.0 | nM | 5.21 | Cytotoxicity against human Raji cells after 96 hrs by MTT assay | 18513976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18513976 | 10.1016/j.bmc.2008.05.022 | NON-PROTEIN TARGET | 3 |
| 18513976 | 10.1016/j.bmc.2008.05.022 | A-375 | 1 |
| 18513976 | 10.1016/j.bmc.2008.05.022 | MCF7 | 1 |
| 18513976 | 10.1016/j.bmc.2008.05.022 | LS174T | 1 |
| 18513976 | 10.1016/j.bmc.2008.05.022 | Raji | 1 |
| 18513976 | 10.1016/j.bmc.2008.05.022 | Mus musculus | 1 |
| 19278757 | 10.1016/j.ejmech.2009.02.007 | A-375 | 1 |
| 38889607 | 10.1016/j.ejmech.2024.116578 | HL-60 | 1 |
| 38889607 | 10.1016/j.ejmech.2024.116578 | U-937 | 1 |
Data from ChEMBL 36 via Core Engine