Compound Detail
CHEMBL5425277
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OC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5425277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMJRHJUXBDDDNK-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
4.15
ALogP
9
HBA
3
HBD
112.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial CHEMBL3991501 | IC50 | 6.43 | 6.08 | 371.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 371.0 | nM | 6.43 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
| Isocitrate dehydrogenase [NADP], mitochondrial | IC50 | = | 1855.0 | nM | 5.73 | Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... | 37706660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Isocitrate dehydrogenase [NADP], mitochondrial | 3 |
| 37706660 | 10.1021/acs.jmedchem.3c00835 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine