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Compound Detail

CHEMBL4288840

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

Basic Information

ChEMBL ID CHEMBL4288840
Phase Preclinical
Structure Type MOL
InChI Key LYMZYGUSADHRMY-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
5.93
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.50
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 C21H23F7N6
MW 492.44
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.4 7.4383 4.0 6
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 8.05 7.3767 9.0 3
Unchecked
CHEMBL612545
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4.0 nM 8.4 Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurospher... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 9.0 nM 8.05 Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral ex... 32071674
Unchecked IC50 = 27.0 nM 7.57 Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 res... 32071674
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 27.0 nM 7.57 Inhibition of N-terminal His-tagged human recombinant IDH1 R132H mutant (1 to 41... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 50.0 nM 7.3 Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C): The following describes the experime... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 75.0 nM 7.12 In Vitro Assays for IDH1m (R132H or R132C) Inhibitors: A test compound is prepar... -
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 92.0 nM 7.04 Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 res... 32071674
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 92.0 nM 7.04 Inhibition of N-terminal His-tagged human recombinant IDH2 R140Q mutant (41 to 4... 37235998

Literature References

PubMed DOI Target Context # Activities
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP], mitochondrial 2
32071674 10.1021/acsmedchemlett.9b00509 Unchecked 1
32071674 10.1021/acsmedchemlett.9b00509 Isocitrate dehydrogenase [NADP] cytoplasmic 1
32071674 10.1021/acsmedchemlett.9b00509 ADMET 1
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP], mitochondrial 1
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine