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Compound Detail

CHEMBL4289692

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FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(Cl)n3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289692
Phase Preclinical
Structure Type MOL
InChI Key UIBBMCJNFUASJY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
5.57
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.45
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 C20H23ClF4N6
MW 458.89
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.68

Activity Summary

IC50 8 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.15 6.8717 7.0 6
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 7.0 nM 8.15 Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... 32071674
Unchecked IC50 = 22.0 nM 7.66 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 22.0 nM 7.66 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 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 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... -

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP], mitochondrial 1

Data from ChEMBL 36 via Core Engine