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Compound Detail

CHEMBL4278414

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C[C@@H](Nc1nc(NC2C3CC4CC(C3)CC2C4)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278414
Phase Preclinical
Structure Type MOL
InChI Key IQUHQOIQGCZYCW-FGSOGITGSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.40
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.60
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 C24H29F3N6
MW 458.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

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

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 DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells... -
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 = 550.0 nM 6.26 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
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: A test compound is prepar... -
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: A test compound is prepar... -
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