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Compound Detail

CHEMBL2228007

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CCOCCOC(=O)/C(C#N)=C(\NCc1ccc(Cl)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2228007
Phase Preclinical
Structure Type MOL
InChI Key XORBJMBVBBUMDO-MSUUIHNZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

350.9
MW (Da)
3.44
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.32
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 C18H23ClN2O3
MW 350.85
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 7.37 7.37 42.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 42.66 nM 7.37 Inhibition of photosynthetic electron transport in Spinacia oleracea (spinach)is... 18052098

Literature References

PubMed DOI Target Context # Activities
18052098 10.1021/jf072851x Amaranthus retroflexus 6
18052098 10.1021/jf072851x Brassica napus 6
18052098 10.1021/jf072851x Spinacia oleracea 2
18052098 10.1021/jf072851x Digitaria sanguinalis 2
18052098 10.1021/jf072851x Medicago sativa 2
15053529 10.1021/jf035312a Brassica napus 2
15053529 10.1021/jf035312a Amaranthus retroflexus 2
15053529 10.1021/jf035312a Medicago sativa 2

Data from ChEMBL 36 via Core Engine