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Compound Detail

CHEMBL2251593

PYRITHIOBAC
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COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2251593
Name PYRITHIOBAC
Phase Preclinical
Structure Type MOL
InChI Key QEGVVEOAVNHRAA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

326.8
MW (Da)
3.00
ALogP
6
HBA
1
HBD
81.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11ClN2O4S
MW 326.76
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetolactate synthase, chloroplastic
CHEMBL4263
 IC50 7.49 7.49 32.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetolactate synthase, chloroplastic IC50 = 32.36 nM 7.49 Inhibition of acetolactate synthase in 6-7 days old etiolated Pisum sativum (pea... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.21.293 Echinochloa crus-galli 8
- 10.1584/jpestics.21.293 Xanthium strumarium 6
- 10.1584/jpestics.21.293 Ipomoea lacunosa 6
- 10.1584/jpestics.21.293 Gossypium hirsutum 6
30784880 10.1016/j.ejmech.2019.02.002 Candida albicans 6
30784880 10.1016/j.ejmech.2019.02.002 Unchecked 5
- 10.1584/jpestics.21.293 Abutilon theophrasti 4
- 10.1584/jpestics.21.293 Glycine max 4
- 10.1584/jpestics.21.293 Zea mays 4
30784880 10.1016/j.ejmech.2019.02.002 Brassica rapa subsp. oleifera 4
- 10.1584/jpestics.21.293 Amaranthus retroflexus 4
- 10.1584/jpestics.21.293 Persicaria nodosa 4
- 10.1016/j.cropro.2008.08.012 Erigeron canadensis 3
30784880 10.1016/j.ejmech.2019.02.002 Digitaria adscendens 2
30784880 10.1016/j.ejmech.2019.02.002 Echinochloa crus-galli 2
30784880 10.1016/j.ejmech.2019.02.002 Amaranthus retroflexus 2
- 10.1584/jpestics.21.293 Digitaria sanguinalis 2
- 10.1584/jpestics.21.293 Chenopodium album 2
- 10.1584/jpestics.21.293 Cyperus iria 2
30784880 10.1016/j.ejmech.2019.02.002 Ceratobasidium cereale 2

Data from ChEMBL 36 via Core Engine