Compound Detail
CHEMBL8102
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Basic Information
| ChEMBL ID | CHEMBL8102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDVVHDJUSWOVOP-XCVCLJGOSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
242.2
MW (Da)
3.43
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 5.48 | 5.135 | 3300.0 | 2 |
| SNU-638 CHEMBL614935 | IC50 | 5.26 | 5.26 | 5540.0 | 1 |
| P388 CHEMBL389 | IC50 | 5.07 | 5.07 | 8550.0 | 1 |
| T47D CHEMBL614361 | IC50 | 4.86 | 4.86 | 13830.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.66 | 4.66 | 21700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 3300.0 | nM | 5.48 | Concentration required to inhibit 50% growth of Human CEM T-lymphocytes cells | 9544201 |
| SNU-638 | IC50 | = | 5540.0 | nM | 5.26 | Cytotoxicity against human SNU638 cells by MTT assay | 23608763 |
| P388 | IC50 | = | 8550.0 | nM | 5.07 | Inhibition of proliferation of murine P388 cells | 9544201 |
| T47D | IC50 | = | 13830.0 | nM | 4.86 | Cytotoxicity against human T47D cells by MTT assay | 23608763 |
| L1210 | IC50 | = | 15700.0 | nM | 4.8 | Concentration required to inhibit 50% growth of L1210 leukemia cells | 9544201 |
| Homo sapiens | IC50 | = | 16100.0 | nM | 4.79 | Concentration required to inhibit 50% growth of human Molt 4/C8 T-lymphocyte cel... | 9544201 |
| Plasmodium falciparum | IC50 | = | 21700.0 | nM | 4.66 | Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 | 11728189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9544201 | 10.1021/jm970432t | Homo sapiens | 2 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | DNA topoisomerase 2-alpha | 2 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | DNA topoisomerase 1 | 2 |
| 28159411 | 10.1016/j.bmcl.2017.01.061 | RAW264.7 | 2 |
| 9544201 | 10.1021/jm970432t | P388 | 1 |
| 9544201 | 10.1021/jm970432t | L1210 | 1 |
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | SNU-638 | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | T47D | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | Procathepsin L | 1 |
| 23608763 | 10.1016/j.bmcl.2013.03.106 | Cathepsin B | 1 |
| 25137491 | 10.1016/j.ejmech.2014.08.033 | Rattus norvegicus | 1 |
| 26204510 | 10.1016/j.ejmech.2015.06.029 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine