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Compound Detail

CHEMBL518740

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CCOC(=O)CSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518740
Phase Preclinical
Structure Type MOL
InChI Key IPOYEWIIMYEURL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.07
ALogP
11
HBA
0
HBD
108.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N6O3S2
MW 380.46
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.89

Activity Summary

EC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhizoctonia solani
CHEMBL613272
 EC50 4.29 4.29 51286.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhizoctonia solani EC50 = 51286.14 nM 4.29 Antifungal activity against Rhizoctonia solani assessed as inhibition of mycelia... 17618711

Literature References

PubMed DOI Target Context # Activities
17618711 10.1016/j.ejmech.2007.04.021 Rhizoctonia solani 2

Data from ChEMBL 36 via Core Engine