Compound Detail
CHEMBL550052
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Basic Information
| ChEMBL ID | CHEMBL550052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWVTVLUWZFNUGB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
2.78
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.89 | 5.89 | 1280.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.86 | 4.86 | 13760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 900.0 | nM | 6.05 | Inhibition of PKC by PegTag assay | 19447039 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1280.0 | nM | 5.89 | Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed... | 30600148 |
| Glycogen synthase kinase-3 beta | IC50 | = | 4890.0 | nM | 5.31 | Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc... | 23994329 |
| K562 | IC50 | = | 13760.0 | nM | 4.86 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 19447039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447039 | 10.1016/j.bmc.2009.04.043 | K562 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | A549 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | NON-PROTEIN TARGET | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | KB | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | SMMC-7721 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | Unchecked | 1 |
| 23994329 | 10.1016/j.ejmech.2013.07.046 | Glycogen synthase kinase-3 beta | 1 |
| 30600148 | 10.1016/j.bmc.2018.12.029 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine