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Compound Detail

CHEMBL2227997

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

Basic Information

ChEMBL ID CHEMBL2227997
Phase Preclinical
Structure Type MOL
InChI Key UJAIRAWWDXJTRQ-WYMLVPIESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
2.61
ALogP
7
HBA
1
HBD
84.2
PSA (Ų)
0.22
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 C15H18BrN3O3S
MW 400.30
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 7.08 7.08 83.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 83.18 nM 7.08 Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)is... 18052098

Literature References

PubMed DOI Target Context # Activities
18052098 10.1021/jf072851x Brassica napus 6
18052098 10.1021/jf072851x Amaranthus retroflexus 4
18052098 10.1021/jf072851x Spinacia oleracea 2
18052098 10.1021/jf072851x Digitaria sanguinalis 2
18052098 10.1021/jf072851x Medicago sativa 2

Data from ChEMBL 36 via Core Engine