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Compound Detail

CHEMBL4516251

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CC1(Cc2nnc(C(c3nc4ccc(-c5ccc(C(=O)N6CCOCC6)cc5)cc4s3)S(C)(=O)=O)o2)NC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516251
Phase Preclinical
Structure Type MOL
InChI Key PSAXVSMUHPDPLQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
2.09
ALogP
11
HBA
2
HBD
173.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N6O7S2
MW 610.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.43

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial lipase
CHEMBL5080
 IC50 7.92 6.205 12.0 6
Hepatic triacylglycerol lipase
CHEMBL2127
 IC50 5.85 5.785 1400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial lipase IC50 = 12.0 nM 7.92 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337
Endothelial lipase IC50 = 65.0 nM 7.19 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337
Hepatic triacylglycerol lipase IC50 = 1400.0 nM 5.85 Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containi... 30613337
Endothelial lipase IC50 = 1500.0 nM 5.82 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337
Hepatic triacylglycerol lipase IC50 = 1900.0 nM 5.72 Inhibition of recombinant human HL expressed in COS7 cells using PED-A1 containi... 30613337
Endothelial lipase IC50 = 2700.0 nM 5.57 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337
Endothelial lipase IC50 = 3100.0 nM 5.51 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337
Endothelial lipase IC50 = 6000.0 nM 5.22 Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing D... 30613337

Literature References

PubMed DOI Target Context # Activities
30613337 10.1021/acsmedchemlett.8b00424 Endothelial lipase 6
30613337 10.1021/acsmedchemlett.8b00424 Unchecked 2
30613337 10.1021/acsmedchemlett.8b00424 Hepatic triacylglycerol lipase 2

Data from ChEMBL 36 via Core Engine