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Compound Detail

CHEMBL4526428

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Brc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526428
Phase Preclinical
Structure Type MOL
InChI Key FTVVNLRUNUGQAH-DCJTZURGSA-N
Parent Compound CHEMBL4596975
Active Moiety CHEMBL4596975
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

553.5
MW (Da)
6.48
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26BrClN6O
MW 589.93
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.66

Activity Summary

IC50 8 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 7.39 7.39 41.0 1
Cholinesterase
CHEMBL1914
 IC50 7.03 7.03 92.6 1
Unchecked
CHEMBL612545
 IC50 5.37 5.05 4320.0 2
Acetylcholinesterase
CHEMBL220
 IC50 4.89 4.89 12800.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.86 4.86 13900.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.74 4.74 18100.0 1
HepG2
CHEMBL395
 IC50 4.01 4.01 96700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 41.0 nM 7.39 Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method 30771604
Cholinesterase IC50 = 92.6 nM 7.03 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... 30771604
Unchecked IC50 = 4320.0 nM 5.37 Inhibition of soya bean 15-LOX by colorimetric lipoxygenase inhibitor screening ... 30771604
Acetylcholinesterase IC50 = 12800.0 nM 4.89 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 30771604
Prostaglandin G/H synthase 1 IC50 = 13900.0 nM 4.86 Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method 30771604
Acetylcholinesterase IC50 = 18100.0 nM 4.74 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 30771604
Unchecked IC50 = 18600.0 nM 4.73 Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... 30771604
HepG2 IC50 = 96700.0 nM 4.01 Cytotoxicity against human HepG2 cell assessed as reduction in cell viability in... 30771604

Literature References

PubMed DOI Target Context # Activities
30771604 10.1016/j.ejmech.2019.02.012 Unchecked 4
30771604 10.1016/j.ejmech.2019.02.012 Acetylcholinesterase 2
30771604 10.1016/j.ejmech.2019.02.012 HepG2 2
30771604 10.1016/j.ejmech.2019.02.012 Cholinesterase 1
30771604 10.1016/j.ejmech.2019.02.012 Cholinesterases; ACHE & BCHE 1
30771604 10.1016/j.ejmech.2019.02.012 No relevant target 1
30771604 10.1016/j.ejmech.2019.02.012 Prostaglandin G/H synthase 1 1
30771604 10.1016/j.ejmech.2019.02.012 Prostaglandin G/H synthase 2 1
30771604 10.1016/j.ejmech.2019.02.012 PC-12 1

Data from ChEMBL 36 via Core Engine