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Compound Detail

CHEMBL2289326

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COc1cc(OC)nc(Sc2cccc(SC)c2C(=O)O)n1

Basic Information

ChEMBL ID CHEMBL2289326
Phase Preclinical
Structure Type MOL
InChI Key DYXYIXGJVFJOIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
3.07
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O4S2
MW 338.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetolactate synthase, chloroplastic
CHEMBL4263
IC50 7.68 7.68 20.9 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.21.293 Gossypium hirsutum 2
- 10.1584/jpestics.21.293 Zea mays 2
- 10.1584/jpestics.21.293 Ipomoea lacunosa 2
- 10.1584/jpestics.21.293 Abutilon theophrasti 2
- 10.1584/jpestics.21.293 Echinochloa crus-galli 2
- 10.1584/jpestics.21.293 Glycine max 2
- 10.1584/jpestics.21.293 Xanthium strumarium 2
- 10.1584/jpestics.21.293 Acetolactate synthase, chloroplastic 1

Data from ChEMBL 36 via Core Engine