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Compound Detail

CHEMBL4747585

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O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747585
Phase Preclinical
Structure Type MOL
InChI Key SYKQOVVZSRWKHB-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
5.42
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FNO3S
MW 435.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.18

Activity Summary

IC50 7 meas. best 7.52
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 Ki 7.57 7.57 27.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 7.52 6.79 30.0 2
SK-OV-3
CHEMBL614925
 IC50 5.34 5.34 4600.0 1
HCT-116
CHEMBL394
 IC50 5.29 5.29 5100.0 1
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9280.0 1
Caov-3 cell line
CHEMBL614379
 IC50 4.47 4.47 34000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase Ki = 27.0 nM 7.57 Competitive inhibition of human recombinant MAGL using varying concentration of ... 33045662
Monoglyceride lipase IC50 = 30.0 nM 7.52 Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate inc... 33045662
Monoglyceride lipase IC50 = 868.0 nM 6.06 Inhibition of MAGL in human U937 cells assessed as reduction in [3H]glycerol for... 33045662
SK-OV-3 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human SKOV3 cells as reduction in cell growth... 33045662
HCT-116 IC50 = 5100.0 nM 5.29 Antiproliferative activity against human HCT116 cells as reduction in cell growt... 33045662
Unchecked IC50 = 9280.0 nM 5.03 Antiproliferative activity against human PDAC-3 cells assessed as inhibition of ... 33045662
Caov-3 cell line IC50 = 34000.0 nM 4.47 Antiproliferative activity against human CAOV3 cells as reduction in cell growth... 33045662
MDA-MB-231 IC50 = 43000.0 nM 4.37 Antiproliferative activity against human MDA-MB-231 cells as reduction in cell g... 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