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Compound Detail

CHEMBL1076544

BOSCALID
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O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076544
Name BOSCALID
Phase Preclinical
Structure Type MOL
InChI Key WYEMLYFITZORAB-UHFFFAOYSA-N

Known Names

Bas 510 BAS 510 F Bas-510 Boscalid Emerald Endura Nicobifen
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names

Molecular Properties

343.2
MW (Da)
5.31
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C18H12Cl2N2O
MW 343.21
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.62

Activity Summary

EC50 3 meas. best 6.12
IC50 2 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.61 6.18 245.0 2
Sclerotinia sclerotiorum
CHEMBL613280
 EC50 6.12 6.085 750.0 2
Rhizoctonia solani
CHEMBL613272
 EC50 5.79 5.79 1620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 245.0 nM 6.61 Inhibition of Septoria nodorum sub-mitochondrial membrane SQR assessed as ubiqui... 20137945
Sclerotinia sclerotiorum EC50 = 750.0 nM 6.12 Antifungal activity against Sclerotinia sclerotiorum 34653771
Sclerotinia sclerotiorum EC50 = 900.0 nM 6.05 Antifungal activity against Sclerotinia sclerotiorum 34954591
Rhizoctonia solani EC50 = 1620.0 nM 5.79 Antifungal activity against Rhizoctonia solani 34653771
Unchecked IC50 = 1790.0 nM 5.75 Inhibition of bovine heart sub-mitochondrial membrane SQR assessed as ubiquinol-... 20137945

Literature References

PubMed DOI Target Context # Activities
- 10.1016/j.cropro.2009.06.012 Sclerotinia sclerotiorum 25
- 10.1016/j.cropro.2012.07.018 Pestalotiopsis microspora 14
22262495 10.1002/ps.3241 Botrytis cinerea 13
23073993 10.1002/ps.3408 Oculimacula yallundae 13
- 10.1016/j.cropro.2012.04.001 Monilinia laxa 11
22411894 10.1002/ps.3263 Zymoseptoria tritici 9
- 10.1016/j.cropro.2010.02.019 Alternaria alternata 8
- 10.1016/j.cropro.2008.12.004 Rhizoctonia solani 8
23073993 10.1002/ps.3408 Unchecked 3
23073993 10.1002/ps.3408 Oculimacula acuformis 3
20137945 10.1016/j.bmcl.2010.01.066 Unchecked 2
34653771 10.1016/j.ejmech.2021.113912 Sclerotinia sclerotiorum 2
34653771 10.1016/j.ejmech.2021.113912 Rhizoctonia solani 2
38513270 10.1021/acs.jnatprod.3c01213 Rhizoctonia solani 2
- 10.1584/jpestics.G09-24 Botrytis cinerea 1
- 10.1016/j.cropro.2010.02.019 Botrytis cinerea 1
23201640 10.3390/molecules171214205 Fusarium graminearum 1
23201640 10.3390/molecules171214205 Fusarium oxysporum 1
23201640 10.3390/molecules171214205 Cytospora 1
34653771 10.1016/j.ejmech.2021.113912 Fusarium graminearum 1

Data from ChEMBL 36 via Core Engine