Compound Detail
CHEMBL4278116
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Basic Information
| ChEMBL ID | CHEMBL4278116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRETWYAUKXXMAV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.39
ALogP
8
HBA
2
HBD
119.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human HT1080 cells by MTT assay | 30108937 |
| U-87 MG | IC50 | = | 5200.0 | nM | 5.28 | Antiproliferative activity against human U87 cells by MTT assay | 30108937 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escher... | 30108937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108937 | 10.1039/C7MD00551B | U-87 MG | 1 |
| 30108937 | 10.1039/C7MD00551B | HT-1080 | 1 |
| 30108937 | 10.1039/C7MD00551B | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine