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Compound Detail

CHEMBL4282040

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O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282040
Phase Preclinical
Structure Type MOL
InChI Key XSAQFVZJTOJQCI-UHFFFAOYSA-N
11
Targets
16
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
3.78
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18ClNO3
MW 343.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.03

Activity Summary

IC50 15 meas. best 6.08
Ki 1 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 Ki 6.19 6.19 650.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 6.08 6.0775 840.0 4
HT-29
CHEMBL384
 IC50 5.16 5.16 6900.0 1
OVCAR-5
CHEMBL614214
 IC50 5.0 5.0 10000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.5 4.265 31500.0 2
Caov-3 cell line
CHEMBL614379
 IC50 4.36 4.36 43900.0 1
MDA-MB-231
CHEMBL400
 IC50 4.15 4.15 71000.0 1
KURAMOCHI
CHEMBL2366119
 IC50 4.12 4.12 75000.0 1
COLO 205
CHEMBL614561
 IC50 4.1 4.1 79000.0 1
COLO 201
CHEMBL4523567
 IC50 4.08 4.08 83000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.08 4.08 84000.0 1
HCT-116
CHEMBL394
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase Ki = 650.0 nM 6.19 Competitive inhibition of human recombinant MAGL using 4-NPA substrate incubated... 27809504
Monoglyceride lipase IC50 = 840.0 nM 6.08 Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escheric... 30144699
Monoglyceride lipase IC50 = 840.0 nM 6.08 Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins 30715876
Monoglyceride lipase IC50 = 840.0 nM 6.08 Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins 27809504
Monoglyceride lipase IC50 = 845.0 nM 6.07 Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate read... 34218085
HT-29 IC50 = 6900.0 nM 5.16 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34218085
OVCAR-5 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human OVCAR-5 cells assessed as inhibition of... 34218085
OVCAR-3 IC50 = 31500.0 nM 4.5 Antiproliferative activity against human OVCAR-3 cells assessed as reduction in ... 27809504
Caov-3 cell line IC50 = 43900.0 nM 4.36 Antiproliferative activity against human Caov-3 cells assessed as reduction in c... 27809504
MDA-MB-231 IC50 = 71000.0 nM 4.15 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34218085
KURAMOCHI IC50 = 75000.0 nM 4.12 Antiproliferative activity against human KURAMOCHI cells assessed as inhibition ... 34218085
COLO 205 IC50 = 79000.0 nM 4.1 Antiproliferative activity against human COLO205 cells assessed as inhibition of... 34218085
COLO 201 IC50 = 83000.0 nM 4.08 Antiproliferative activity against human COLO201 cells assessed as inhibition of... 34218085
SK-OV-3 IC50 = 84000.0 nM 4.08 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34218085
HCT-116 IC50 = 86000.0 nM 4.07 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34218085
OVCAR-3 IC50 = 93000.0 nM 4.03 Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... 34218085

Literature References

PubMed DOI Target Context # Activities
27809504 10.1021/acs.jmedchem.6b01459 Monoglyceride lipase 4
27809504 10.1021/acs.jmedchem.6b01459 Unchecked 3
34218085 10.1016/j.ejmech.2021.113679 COLO 201 1
34218085 10.1016/j.ejmech.2021.113679 MDA-MB-231 1
34218085 10.1016/j.ejmech.2021.113679 SK-OV-3 1
34218085 10.1016/j.ejmech.2021.113679 OVCAR-5 1
34218085 10.1016/j.ejmech.2021.113679 OVCAR-3 1
34218085 10.1016/j.ejmech.2021.113679 KURAMOCHI 1
34218085 10.1016/j.ejmech.2021.113679 HT-29 1
34218085 10.1016/j.ejmech.2021.113679 HCT-116 1
34218085 10.1016/j.ejmech.2021.113679 COLO 205 1
30144699 10.1016/j.ejmech.2018.08.038 Monoglyceride lipase 1
34218085 10.1016/j.ejmech.2021.113679 Monoglyceride lipase 1
27809504 10.1021/acs.jmedchem.6b01459 MRC5 1
27809504 10.1021/acs.jmedchem.6b01459 Caov-3 cell line 1
27809504 10.1021/acs.jmedchem.6b01459 OVCAR-3 1
27809504 10.1021/acs.jmedchem.6b01459 Fatty-acid amide hydrolase 1 1
30715876 10.1021/acs.jmedchem.8b01483 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine