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Compound Detail

CHEMBL8211

N-ETHYLMALEIMIDE
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CCN1C(=O)C=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8211
Name N-ETHYLMALEIMIDE
Phase Preclinical
Structure Type MOL
InChI Key HDFGOPSGAURCEO-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

125.1
MW (Da)
-0.07
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H7NO2
MW 125.13
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness -0.11

Activity Summary

IC50 7 meas. best 5.49
Ki 2 meas.
EC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.49 5.49 3220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.66 16000.0 2
Monoglyceride lipase
CHEMBL4191
 IC50 4.78 4.78 16600.0 1
Unchecked
CHEMBL612545
 EC50 4.36 4.36 43700.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 4.33 4.33 46773.5 1
Monoglyceride lipase
CHEMBL3321
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3220.0 nM 5.49 Inhibition of wild type HIV YU2 gp120 to CD4 binding 17803292
NON-PROTEIN TARGET IC50 = 16000.0 nM 4.8 Cytotoxicity against drug-resistant human KBV1 cells expressing P-gp incubated f... 21657271
Monoglyceride lipase IC50 = 16600.0 nM 4.78 Displacement of [3H]2-OG from human MGL by liquid scintillation counting 19583260
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Cytotoxicity against human KB-3-1 cells incubated for 72 hrs by MTT assay 21657271
Unchecked EC50 = 43700.0 nM 4.36 Binding affinity to rat Galpha-fused ORL1 receptor expressed in african green mo... 22061823
Sodium-dependent dopamine transporter IC50 = 46773.51 nM 4.33 Inhibition of [3H]dopamine uptake at DAT in rat brain striatal synaptosomes by l... 27996267
Monoglyceride lipase IC50 = 53000.0 nM 4.28 Inhibition of rat cerebellar membranes MAGL-like activity preincubated for 30 mi... 27766867

Literature References

PubMed DOI Target Context # Activities
27517808 10.1016/j.ejmech.2016.07.073 Cysteine protease ATG4B 3
36518699 10.1021/acsmedchemlett.2c00450 14 kDa phosphohistidine phosphatase 3
6644748 10.1021/jm00366a026 Unchecked 2
21481593 10.1016/j.bmc.2011.03.038 Nannizzia gypsea 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus niger 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus flavus 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus fumigatus 2
21481593 10.1016/j.bmc.2011.03.038 Cryptococcus neoformans 2
21481593 10.1016/j.bmc.2011.03.038 Saccharomyces cerevisiae 2
21481593 10.1016/j.bmc.2011.03.038 Candida tropicalis 2
21481593 10.1016/j.bmc.2011.03.038 Candida albicans 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton rubrum 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton mentagrophytes 2
21657271 10.1021/jm2001663 NON-PROTEIN TARGET 2
16408090 10.1038/nchembio755 Annexin A2 2
29233590 10.1016/j.ejmech.2017.08.050 No relevant target 2
22061823 10.1016/j.bmc.2011.10.024 Unchecked 2
21481593 10.1016/j.bmc.2011.03.038 NCI-H460 1
19583260 10.1021/jm900461w Monoglyceride lipase 1
19324554 10.1016/j.bmc.2009.03.005 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine