Compound Detail
CHEMBL3343445
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Basic Information
| ChEMBL ID | CHEMBL3343445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJEQVSSLHUOXSE-UHFFFAOYSA-N |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
231.2
MW (Da)
1.69
ALogP
4
HBA
2
HBD
62.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.75
Ki 2 meas. best 6.85
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | Ki | 6.85 | 6.615 | 140.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.75 | 5.36 | 1800.0 | 3 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 140.0 | nM | 6.85 | Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 420.0 | nM | 6.38 | Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Unchecked | EC50 | = | 1800.0 | nM | 5.75 | Inhibition of neurosphere formation of human BT142 cells by CCK8 assay | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... | 25271760 |
| Unchecked | EC50 | = | 6200.0 | nM | 5.21 | Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay | 25271760 |
| Unchecked | EC50 | = | 7500.0 | nM | 5.12 | Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay | 25271760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25271760 | 10.1021/jm500660f | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 25271760 | 10.1021/jm500660f | Unchecked | 3 |
| 25271760 | 10.1021/jm500660f | ADMET | 1 |
| 25271760 | 10.1021/jm500660f | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine