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Compound Detail

CHEMBL3677013

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CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3677013
Phase Preclinical
Structure Type MOL
InChI Key HWEHCJGTUOBELY-LAUBAEHRSA-N
1
Targets
7
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
5.42
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O3
MW 418.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 8.0 7.4629 10.0 7

Pharmacokinetic Data

Parameter Value Units Species
AUC 3306.15 ng.hr.mL-1 Mus musculus
AUC 460.35 ng.hr.mL-1 Mus musculus
Cmax 2500.0 nM Mus musculus
Cmax 390.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 10.0 nM 8.0 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 17.0 nM 7.77 Inhibition of IDH1 R132H mutant expressed in human MCF-10A cells assessed as eff... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 22.0 nM 7.66 LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored usin... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 22.0 nM 7.66 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 22.0 nM 7.66 Inhibition of human IDH1 R132H mutant 37235998
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 31.5 nM 7.5 Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced fo... -
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1030.0 nM 5.99 Inhibition of wild type human IDH1 measured after 2 hrs in presence of alpha-ket... 28197303

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 ADMET 5
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 5
37235998 10.1016/j.ejmech.2023.115464 Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine