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Compound Detail

CHEMBL4285688

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N#Cc1ccc2c(c1)CC(Nc1nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285688
Phase Preclinical
Structure Type MOL
InChI Key TXAOJZZVXLZXJJ-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
5.00
ALogP
7
HBA
2
HBD
99.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20F5N7
MW 501.46
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.89

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.3 6.886 50.0 10
Unchecked
CHEMBL612545
 IC50 7.12 7.12 75.0 2

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 His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132C ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Unchecked IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Unchecked IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: In the primary reaction, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of DH1 R132H 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... -

Data from ChEMBL 36 via Core Engine