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Compound Detail

CHEMBL4870906

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O=C(c1ccc(Sc2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870906
Phase Preclinical
Structure Type MOL
InChI Key OXAVSEDRFGCUAY-UHFFFAOYSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

503.5
MW (Da)
6.44
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F4NO3S
MW 503.52
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.35

Activity Summary

IC50 10 meas. best 8.9
Ki 1 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 Ki 8.96 8.96 1.1 1
Monoglyceride lipase
CHEMBL4191
 IC50 8.9 8.9 1.3 1
OVCAR-5
CHEMBL614214
 IC50 6.5 6.5 320.0 1
COLO 201
CHEMBL4523567
 IC50 5.54 5.54 2900.0 1
KURAMOCHI
CHEMBL2366119
 IC50 5.48 5.48 3300.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3300.0 1
COLO 205
CHEMBL614561
 IC50 5.48 5.48 3300.0 1
SK-OV-3
CHEMBL614925
 IC50 5.36 5.36 4400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.27 5.27 5400.0 1
OVCAR-3
CHEMBL614213
 IC50 5.24 5.24 5700.0 1
HT-29
CHEMBL384
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase Ki = 1.1 nM 8.96 Inhibition of human recombinant MAGL assessed as dissociation constant using 4-N... 34218085
Monoglyceride lipase IC50 = 1.26 nM 8.9 Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate read... 34218085
OVCAR-5 IC50 = 320.0 nM 6.5 Antiproliferative activity against human OVCAR-5 cells assessed as inhibition of... 34218085
COLO 201 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human COLO201 cells assessed as inhibition of... 34218085
COLO 205 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human COLO205 cells assessed as inhibition of... 34218085
HCT-116 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 34218085
KURAMOCHI IC50 = 3300.0 nM 5.48 Antiproliferative activity against human KURAMOCHI cells assessed as inhibition ... 34218085
SK-OV-3 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34218085
MDA-MB-231 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34218085
OVCAR-3 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... 34218085
HT-29 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human HT-29 cells assessed as inhibition of c... 34218085

Literature References

PubMed DOI Target Context # Activities
34218085 10.1016/j.ejmech.2021.113679 Monoglyceride lipase 6
35522977 10.1021/acs.jmedchem.1c01806 ADMET 6
37976705 10.1016/j.ejmech.2023.115916 ADMET 4
35522977 10.1021/acs.jmedchem.1c01806 No relevant target 2
34218085 10.1016/j.ejmech.2021.113679 Fatty acid 2-hydroxylase 1
34218085 10.1016/j.ejmech.2021.113679 COLO 201 1
34218085 10.1016/j.ejmech.2021.113679 COLO 205 1
34218085 10.1016/j.ejmech.2021.113679 HCT-116 1
34218085 10.1016/j.ejmech.2021.113679 HT-29 1
34218085 10.1016/j.ejmech.2021.113679 KURAMOCHI 1
34218085 10.1016/j.ejmech.2021.113679 OVCAR-3 1
34218085 10.1016/j.ejmech.2021.113679 OVCAR-5 1
34218085 10.1016/j.ejmech.2021.113679 SK-OV-3 1
34218085 10.1016/j.ejmech.2021.113679 MDA-MB-231 1
37976705 10.1016/j.ejmech.2023.115916 No relevant target 1

Data from ChEMBL 36 via Core Engine