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Compound Detail

CHEMBL5631386

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C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631386
Phase Preclinical
Structure Type MOL
InChI Key AZWXCHCQFFUQCW-SFHVURJKSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.34
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
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 -1.03

Activity Summary

IC50 7 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 8.59 8.59 2.6 1
HT-1080
CHEMBL614580
 IC50 8.03 8.03 9.4 1
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.58 6.8467 26.6 3
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 4.97 4.97 10700.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 2.6 nM 8.59 Antiproliferative activity against human U-87 MG cells harboring IDH1 R132H muta... 37235998
HT-1080 IC50 = 9.39 nM 8.03 Antiproliferative activity against human HT-1080 cells harboring IDH1 R132H muta... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 26.6 nM 7.58 Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 29.1 nM 7.54 Inhibition of human recombinant IDH1 R132H mutant expressed in Escherichia coli 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3800.0 nM 5.42 Inhibition of wild type IDH1 (unknown origin) expressed in Escherichia coli BL21... 37235998
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 10700.0 nM 4.97 Inhibition of wild type IDH2 (unknown origin) expressed in Escherichia coli BL21... 37235998
Unchecked IC50 = 41800.0 nM 4.38 Inhibition of IDH2 R172Q mutant (unknown origin) 37235998

Literature References

PubMed DOI Target Context # Activities
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 3
37235998 10.1016/j.ejmech.2023.115464 HT-1080 1
37235998 10.1016/j.ejmech.2023.115464 U-87 MG 1
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP], mitochondrial 1
37235998 10.1016/j.ejmech.2023.115464 Unchecked 1

Data from ChEMBL 36 via Core Engine