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Compound Detail

CHEMBL5437453

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CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437453
Phase Preclinical
Structure Type MOL
InChI Key HQDFXFHDLLSKRX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.4
MW (Da)
4.37
ALogP
9
HBA
4
HBD
120.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F6N8O
MW 488.40
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.93

Activity Summary

IC50 2 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 6.54 6.54 287.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 291.0 nM 6.54 Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as su... 37706660
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 287.0 nM 6.54 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