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Compound Detail

CHEMBL4553902

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COc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553902
Phase Preclinical
Structure Type MOL
InChI Key AVRHOZJIMGJSDK-PYDDSSFOSA-N
Parent Compound CHEMBL4594638
Active Moiety CHEMBL4594638
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.73
ALogP
8
HBA
1
HBD
86.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29ClN6O2
MW 541.06
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.17 7.17 68.2 1
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 7.13 7.13 74.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.68 5.68 2070.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.64 5.64 2300.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.275 3980.0 2
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.91 4.91 12200.0 1
HepG2
CHEMBL395
 IC50 4.19 4.19 65100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 68.2 nM 7.17 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... 30771604
Prostaglandin G/H synthase 2 IC50 = 74.0 nM 7.13 Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method 30771604
Acetylcholinesterase IC50 = 2070.0 nM 5.68 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 30771604
Acetylcholinesterase IC50 = 2300.0 nM 5.64 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 30771604
Unchecked IC50 = 3980.0 nM 5.4 Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... 30771604
Unchecked IC50 = 7110.0 nM 5.15 Inhibition of soya bean 15-LOX by colorimetric lipoxygenase inhibitor screening ... 30771604
Prostaglandin G/H synthase 1 IC50 = 12200.0 nM 4.91 Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method 30771604
HepG2 IC50 = 65100.0 nM 4.19 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 PC-12 4
30771604 10.1016/j.ejmech.2019.02.012 HepG2 3
30771604 10.1016/j.ejmech.2019.02.012 Acetylcholinesterase 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

Data from ChEMBL 36 via Core Engine