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Compound Detail

CHEMBL4458648

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S=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458648
Phase Preclinical
Structure Type MOL
InChI Key GHGXCYPXBDQVRC-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.10
ALogP
3
HBA
3
HBD
49.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4S
MW 362.50
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 7.59
Ki 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.59 5.8 25.9 3
Cholinesterase
CHEMBL1914
 IC50 7.49 7.49 32.6 1
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 6.96 6.96 110.0 1
Acetylcholinesterase
CHEMBL220
 Ki 6.92 6.76 121.0 2
Acetylcholinesterase
CHEMBL220
 IC50 6.66 6.66 218.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.21 6.21 622.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.08 5.08 8330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25.9 nM 7.59 Inhibition of equine butyrylcholinesterase using butyrylthiocholine iodide as su... 30771604
Cholinesterase IC50 = 32.6 nM 7.49 Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-... 30771604
Prostaglandin G/H synthase 2 IC50 = 110.0 nM 6.96 Inhibition of ovine COX -2 by colorimetric inhibitor screening assay kit method 30771604
Acetylcholinesterase Ki = 121.0 nM 6.92 Mixed type inhibition of recombinant human AChE assessed as dissociation constan... 30771604
Acetylcholinesterase IC50 = 218.0 nM 6.66 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 30771604
Acetylcholinesterase Ki = 253.0 nM 6.6 Mixed type inhibition of recombinant human AChE assessed as dissociation constan... 30771604
Acetylcholinesterase IC50 = 622.0 nM 6.21 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incu... 30771604
Prostaglandin G/H synthase 1 IC50 = 8330.0 nM 5.08 Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method 30771604
Unchecked IC50 = 12310.0 nM 4.91 Inhibition of soya bean 15-LOX by colorimetric lipoxygenase inhibitor screening ... 30771604
Unchecked IC50 = 12700.0 nM 4.9 Toxicity in mouse neuronal cells assessed as reduction in cell viability incubat... 30771604

Literature References

PubMed DOI Target Context # Activities
30771604 10.1016/j.ejmech.2019.02.012 Acetylcholinesterase 6
30771604 10.1016/j.ejmech.2019.02.012 Unchecked 5
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