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Compound Detail

CHEMBL5414869

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CCS(=O)(=O)NC1CCN(c2ccc([C@H](C)Nc3ncc(C#N)cn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414869
Phase Preclinical
Structure Type MOL
InChI Key LYWPBXFLMXKPDN-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.43
ALogP
7
HBA
2
HBD
111.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2S
MW 414.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 5.46 5.46 3487.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 3487.0 nM 5.46 Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli B... 37209613

Literature References

PubMed DOI Target Context # Activities
37209613 10.1016/j.ejmech.2023.115411 Isocitrate dehydrogenase [NADP] cytoplasmic 1

Data from ChEMBL 36 via Core Engine