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Compound Detail

CHEMBL2227986

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CCOCCOC(=O)/C(C#N)=C(\NCc1cnc(OC(C)C)s1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2227986
Phase Preclinical
Structure Type MOL
InChI Key CIQJJDGAJCAGAV-NXVVXOECSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.03
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.27
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 C18H27N3O4S
MW 381.50
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 7.12 7.12 75.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 75.86 nM 7.12 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