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Compound Detail

CHEMBL5273919

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

Basic Information

ChEMBL ID CHEMBL5273919
Phase Preclinical
Structure Type MOL
InChI Key MPXQFXRIZZVVKS-XJKSGUPXSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.50
ALogP
6
HBA
1
HBD
91.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O2
MW 351.41
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.27 6.07 540.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 540.0 nM 6.27 Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escher... 28197303
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 1340.0 nM 5.87 Inhibition of IDH1 R132H mutant expressed in human HCT-116 cells assessed as eff... 28197303

Literature References

PubMed DOI Target Context # Activities
28197303 10.1021/acsmedchemlett.6b00334 Isocitrate dehydrogenase [NADP] cytoplasmic 2

Data from ChEMBL 36 via Core Engine