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Compound Detail

CHEMBL4294387

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CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294387
Phase Preclinical
Structure Type MOL
InChI Key BCVWBQGSHAGBJM-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
6.09
ALogP
7
HBA
2
HBD
75.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F6N6S
MW 494.51
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.68

Activity Summary

IC50 9 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.0 6.63 100.0 4
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.0 6.445 100.0 4
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 100.0 nM 7.0 Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cell... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -
Unchecked IC50 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 550.0 nM 6.26 In Vitro Assays for IDH2m R140Q Inhibitors: Compounds are assayed for IDH2 R140Q... -

Data from ChEMBL 36 via Core Engine