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Compound Detail

CHEMBL4548727

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C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(Nc4ccccc4)ncc3CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548727
Phase Preclinical
Structure Type MOL
InChI Key GCEDEJOSHGSBCW-GTXQTCRKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
78.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O
MW 344.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP] cytoplasmic
CHEMBL2007625
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP] cytoplasmic IC50 = 410.0 nM 6.39 Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) e... 30004704

Literature References

PubMed DOI Target Context # Activities
30004704 10.1021/acs.jmedchem.8b00305 Isocitrate dehydrogenase [NADP] cytoplasmic 1
30004704 10.1021/acs.jmedchem.8b00305 Unchecked 1

Data from ChEMBL 36 via Core Engine