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Compound Detail

CHEMBL4208002

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CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208002
Phase Preclinical
Structure Type MOL
InChI Key PCIJWPBOCDNTJF-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
4.60
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N4O
MW 366.51
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 7.96 7.1113 11.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Inhibition of human N-terminal Strep-tagged IDH1 R132H mutant expressed in Esche... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Inhibition of N-terminal Strep tagged/TEC fused human IDH1 R132H mutant extracte... 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 11.0 nM 7.96 Inhibition of N-terminal His-tagged wild type IDH1 R132H mutant (40 to 452 resid... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 13.0 nM 7.89 Inhibition of human N-terminal TEV cleavage strep tagged IDH1 R132H mutant expre... 36952395
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 259.0 nM 6.59 Inhibition of human N-terminal Strep-tagged IDH1 R132C mutant expressed in Esche... 29089260
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 259.0 nM 6.59 Inhibition of N-terminal Strep tagged/TEC fused human IDH1 R132C mutant extracte... 38896992
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 259.0 nM 6.59 Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli B... 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 4500.0 nM 5.35 Inhibition of recombinant IDH1 R132H mutant (unknown origin) expressed in Escher... 36952395

Literature References

PubMed DOI Target Context # Activities
36952395 10.1021/acs.jmedchem.3c00203 Isocitrate dehydrogenase [NADP] cytoplasmic 14
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 3
29089260 10.1016/j.bmc.2017.10.009 Isocitrate dehydrogenase [NADP] cytoplasmic 2
38896992 10.1016/j.ejmech.2024.116610 Isocitrate dehydrogenase [NADP] cytoplasmic 2
36952395 10.1021/acs.jmedchem.3c00203 Unchecked 1

Data from ChEMBL 36 via Core Engine