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Compound Detail

CHEMBL2228002

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CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(OCC(F)(F)F)nc1)SC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2228002
Phase Preclinical
Structure Type MOL
InChI Key XRGZZDJYMSHLKV-FYWRMAATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.79
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20F3N3O4S
MW 419.43
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 7.32 7.32 47.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 47.86 nM 7.32 Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)is... 18052098

Literature References

PubMed DOI Target Context # Activities
18052098 10.1021/jf072851x Digitaria sanguinalis 4
18052098 10.1021/jf072851x Amaranthus retroflexus 4
18052098 10.1021/jf072851x Brassica napus 4
18052098 10.1021/jf072851x Spinacia oleracea 2
18052098 10.1021/jf072851x Medicago sativa 2

Data from ChEMBL 36 via Core Engine