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Compound Detail

CHEMBL517521

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Cc1ccn2nc(SCc3nnc(SCc4cccc([N+](=O)[O-])c4)o3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517521
Phase Preclinical
Structure Type MOL
InChI Key KVSQIDBJNUOOBZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.31
ALogP
11
HBA
0
HBD
125.1
PSA (Ų)
0.25
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 C16H13N7O3S2
MW 415.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.93

Activity Summary

EC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rhizoctonia solani
CHEMBL613272
 EC50 4.18 4.18 66069.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rhizoctonia solani EC50 = 66069.34 nM 4.18 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