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Compound Detail

CHEMBL4291587

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Nc1ccc(F)c(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291587
Phase Preclinical
Structure Type MOL
InChI Key AHCWVZUQCYWTLX-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.63
ALogP
7
HBA
3
HBD
101.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F5N7
MW 457.45
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 7 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.3 7.14 50.0 6
Unchecked
CHEMBL612545
 IC50 7.12 7.12 75.0 1

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 DH1 R132H mutant in human TS603 cells assessed as reduction in 2-H... -
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, ... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reductio... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 100.0 nM 7.0 Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells ... -

Data from ChEMBL 36 via Core Engine