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Compound Detail

CHEMBL5176541

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Cc1cccc([N+]2=Cc3c(c4cc(C)ccc4n3C)CC2)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176541
Phase Preclinical
Structure Type MOL
InChI Key KTPSYFBTESDIPL-UHFFFAOYSA-M
Parent Compound CHEMBL5221694
Active Moiety CHEMBL5221694
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
4.11
ALogP
1
HBA
0
HBD
7.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21BrN2
MW 369.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.15

Activity Summary

EC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fusarium solani
CHEMBL612506
 EC50 5.57 5.57 2670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fusarium solani EC50 = 2670.0 nM 5.57 Antifungal activity against Fusarium solani 34954591

Literature References

PubMed DOI Target Context # Activities
34954591 10.1016/j.ejmech.2021.114057 Fusarium solani 1

Data from ChEMBL 36 via Core Engine