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Compound Detail

CHEMBL1588926

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C=CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2ccccc21.[Br-]

Basic Information

ChEMBL ID CHEMBL1588926
Phase Preclinical
Structure Type MOL
InChI Key GVPOWQDRCQZSJI-UHFFFAOYSA-M
Parent Compound CHEMBL1625147
Active Moiety CHEMBL1625147
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
5.52
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25BrN2
MW 433.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.43

Activity Summary

EC50 2 meas. best 7.27
IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 7.27 6.225 54.0 2
Unchecked
CHEMBL612545
IC50 4.49 4.47 32619.0 2

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine