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Compound Detail

CHEMBL4643441

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O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3ccc(Br)c(Br)c3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643441
Phase Preclinical
Structure Type MOL
InChI Key GAGHCRXHQXRMQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

568.3
MW (Da)
6.00
ALogP
5
HBA
3
HBD
86.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Br2N4O2S2
MW 568.32
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate dehydrogenase [NADP], mitochondrial
CHEMBL3991501
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate dehydrogenase [NADP], mitochondrial IC50 = 650.0 nM 6.19 Inhibition of IDH2 R140Q mutant (unknown origin) 32143887

Literature References

PubMed DOI Target Context # Activities
32143887 10.1016/j.bmcl.2020.127070 Isocitrate dehydrogenase [NADP] cytoplasmic 3
32143887 10.1016/j.bmcl.2020.127070 Isocitrate dehydrogenase [NADP], mitochondrial 3

Data from ChEMBL 36 via Core Engine