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Compound Detail

CHEMBL452197

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

Basic Information

ChEMBL ID CHEMBL452197
Phase Preclinical
Structure Type MOL
InChI Key RFIDUZNFLGQMLL-WYMLVPIESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

355.9
MW (Da)
2.50
ALogP
7
HBA
1
HBD
84.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18ClN3O3S
MW 355.85
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.46

Activity Summary

IC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 165.96 nM 6.78 Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)is... 18052098

Literature References

PubMed DOI Target Context # Activities
20452764 10.1016/j.bmcl.2010.04.027 Brassica napus 6
20000686 10.1021/jf902541w Amaranthus retroflexus 6
20000686 10.1021/jf902541w Brassica napus 6
18052098 10.1021/jf072851x Brassica napus 6
18052098 10.1021/jf072851x Amaranthus retroflexus 6
20452764 10.1016/j.bmcl.2010.04.027 Amaranthus retroflexus 4
19406637 10.1016/j.bmcl.2009.04.048 Amaranthus retroflexus 2
20452764 10.1016/j.bmcl.2010.04.027 Medicago sativa 2
18052098 10.1021/jf072851x Medicago sativa 2
18052098 10.1021/jf072851x Digitaria sanguinalis 2
18052098 10.1021/jf072851x Spinacia oleracea 2
20000686 10.1021/jf902541w Echinochloa crus-galli 2
20000686 10.1021/jf902541w Digitaria sanguinalis 2
19406637 10.1016/j.bmcl.2009.04.048 Digitaria sanguinalis 2
19406637 10.1016/j.bmcl.2009.04.048 Medicago sativa 2
19406637 10.1016/j.bmcl.2009.04.048 Brassica napus 2
20452764 10.1016/j.bmcl.2010.04.027 Photosystem II protein D1 1

Data from ChEMBL 36 via Core Engine