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Compound Detail

CHEMBL4286852

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FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286852
Phase Preclinical
Structure Type MOL
InChI Key SUGBJFIPDULVRS-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
5.33
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F7N7
MW 493.43
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.3 6.805 50.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -

Literature References

PubMed DOI Target Context # Activities
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP] cytoplasmic 2
29847930 10.1021/acs.jmedchem.8b00159 Isocitrate dehydrogenase [NADP], mitochondrial 1

Data from ChEMBL 36 via Core Engine