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Compound Detail

CHEMBL4753099

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FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753099
Phase Preclinical
Structure Type MOL
InChI Key UTJJIEVWKZKWEI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.4
MW (Da)
6.24
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F6N6
MW 482.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.21 7.435 6.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 6.1 nM 8.21 Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH ... 32679449
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 218.9 nM 6.66 Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH ... 32679449

Literature References

PubMed DOI Target Context # Activities
32679449 10.1016/j.ejmech.2020.112491 Isocitrate dehydrogenase [NADP], mitochondrial 6
32679449 10.1016/j.ejmech.2020.112491 ADMET 3
32679449 10.1016/j.ejmech.2020.112491 TF-1 1

Data from ChEMBL 36 via Core Engine