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Compound Detail

CHEMBL5632259

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C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632259
Phase Preclinical
Structure Type MOL
InChI Key VLZWVMXOKOOBSV-YMXDCFFPSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.39
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N6O3
MW 464.57
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 8.66 8.66 2.2 1
HT-1080
CHEMBL614580
 IC50 7.93 7.93 11.8 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.9 6.5067 125.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 2.2 nM 8.66 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 37235998
HT-1080 IC50 = 11.8 nM 7.93 Antiproliferative activity against human HT-1080 cells harboring IDH1 R132H muta... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 125.0 nM 6.9 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 273.0 nM 6.56 Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 273.0 nM 6.56 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 291.0 nM 6.54 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 568.0 nM 6.25 Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 586.0 nM 6.23 Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172... -

Literature References

PubMed DOI Target Context # Activities
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 2
37235998 10.1016/j.ejmech.2023.115464 HT-1080 1
37235998 10.1016/j.ejmech.2023.115464 U-87 MG 1

Data from ChEMBL 36 via Core Engine