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Compound Detail

CHEMBL4798508

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O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798508
Phase Preclinical
Structure Type MOL
InChI Key WXGIEJRIHVXHRR-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.86
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24FNO3
MW 417.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 7.31
Ki 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 Ki 7.43 7.43 37.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 7.31 6.69 49.0 2
SK-OV-3
CHEMBL614925
 IC50 5.1 5.1 8000.0 1
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12500.0 1
HCT-116
CHEMBL394
 IC50 4.77 4.77 17000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.68 4.68 20700.0 1
MDA-MB-231
CHEMBL400
 IC50 4.6 4.6 25000.0 1
Caov-3 cell line
CHEMBL614379
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase Ki = 37.0 nM 7.43 Competitive inhibition of human recombinant MAGL using varying concentration of ... 33045662
Monoglyceride lipase IC50 = 49.0 nM 7.31 Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate inc... 33045662
Monoglyceride lipase IC50 = 844.0 nM 6.07 Inhibition of MAGL in human U937 cells assessed as reduction in [3H]glycerol for... 33045662
SK-OV-3 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human SKOV3 cells as reduction in cell growth... 33045662
Unchecked IC50 = 12500.0 nM 4.9 Antiproliferative activity against human PDAC-3 cells assessed as inhibition of ... 33045662
HCT-116 IC50 = 17000.0 nM 4.77 Antiproliferative activity against human HCT116 cells as reduction in cell growt... 33045662
OVCAR-3 IC50 = 20700.0 nM 4.68 Antiproliferative activity against human OVCAR3 cells as reduction in cell growt... 33045662
MDA-MB-231 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human MDA-MB-231 cells as reduction in cell g... 33045662
Caov-3 cell line IC50 = 70000.0 nM 4.16 Antiproliferative activity against human CAOV3 cells as reduction in cell growth... 33045662

Literature References

PubMed DOI Target Context # Activities
33045662 10.1016/j.ejmech.2020.112857 Monoglyceride lipase 7
33045662 10.1016/j.ejmech.2020.112857 Monoacylglycerol lipase ABHD6 3
33045662 10.1016/j.ejmech.2020.112857 Lysophosphatidylserine lipase ABHD12 3
33045662 10.1016/j.ejmech.2020.112857 Fatty-acid amide hydrolase 1 3
33045662 10.1016/j.ejmech.2020.112857 Cannabinoid receptor 1 2
33045662 10.1016/j.ejmech.2020.112857 Cannabinoid receptor 2 2
33045662 10.1016/j.ejmech.2020.112857 Unchecked 2
33045662 10.1016/j.ejmech.2020.112857 HCT-116 1
33045662 10.1016/j.ejmech.2020.112857 MDA-MB-231 1
33045662 10.1016/j.ejmech.2020.112857 Caov-3 cell line 1
33045662 10.1016/j.ejmech.2020.112857 OVCAR-3 1
33045662 10.1016/j.ejmech.2020.112857 SK-OV-3 1

Data from ChEMBL 36 via Core Engine