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Compound Detail

CHEMBL3672097

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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3672097
Phase Preclinical
Structure Type MOL
InChI Key CUTPLPKYQGWUBC-DZGCQCFKSA-N
1
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.63
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.91
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 C18H22N4O2
MW 326.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 10 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.82 6.5 150.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 150.0 nM 6.82 Inhibition of human N-terminal 6His-tagged IDH1 R132C mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 150.0 nM 6.82 Inhibition of wild type IDH1 R132H mutant (unknown origin) by enzymatic assay 38513340
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 220.0 nM 6.66 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 220.0 nM 6.66 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 220.0 nM 6.66 Inhibition of human IDH1 R132H mutant 38513340
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 296.0 nM 6.53 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 330.5 nM 6.48 LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored usin... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 660.0 nM 6.18 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 657.0 nM 6.18 Inhibition of N-terminal 6His-tagged human recombinant IDH1 R132H mutant (1 to 4... 38513340
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 970.0 nM 6.01 Inhibition of human wild type IDH1/IDH1 R132H mutant heterodimer in presence of ... 28197303

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 6
38513340 10.1016/j.ejmech.2024.116326 Isocitrate dehydrogenase [NADP] cytoplasmic 3
28197303 10.1021/acsmedchemlett.6b00334 No relevant target 1

Data from ChEMBL 36 via Core Engine