Compound Detail
CHEMBL1222880
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Basic Information
| ChEMBL ID | CHEMBL1222880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OERSEIBLNUIUIG-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
432.3
MW (Da)
6.24
ALogP
1
HBA
3
HBD
60.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-N-SH CHEMBL614924 | IC50 | 5.88 | 5.455 | 1310.0 | 2 |
| DU-145 CHEMBL613508 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-SH | IC50 | = | 1310.0 | nM | 5.88 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 22386528 |
| DU-145 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 20673629 |
| A549 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20673629 |
| SK-N-SH | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 20673629 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay | 22386528 |
| HepG2 | IC50 | = | 14600.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 20673629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20673629 | 10.1016/j.bmcl.2010.06.152 | A549 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | SK-N-SH | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | HepG2 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | DU-145 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | MCF7 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MDA-MB-231 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | SK-N-SH | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | A549 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine