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Compound Detail

CHEMBL436591

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CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436591
Phase Preclinical
Structure Type MOL
InChI Key DGAACZPYHKOXDE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
5.94
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H48N2O5
MW 564.77
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.03

Activity Summary

IC50 10 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chymase
CHEMBL4068
 IC50 8.25 6.915 5.6 2
Chymotrypsinogen B
CHEMBL4796
 IC50 7.92 7.1 12.0 2
Cathepsin G
CHEMBL4071
 IC50 7.68 6.98 21.0 2
Chymotrypsin-like elastase family member 2A
CHEMBL2407
 IC50 7.19 6.335 65.0 2
Serine protease 1
CHEMBL209
 IC50 5.92 5.835 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chymase IC50 = 5.6 nM 8.25 Inhibitory activity against human chymase (h-chymase) 10091694
Chymotrypsinogen B IC50 = 12.0 nM 7.92 Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) 10091694
Cathepsin G IC50 = 21.0 nM 7.68 Inhibitory activity against human leukocyte cathepsin G (h-CG) 10091694
Chymotrypsin-like elastase family member 2A IC50 = 65.0 nM 7.19 Inhibitory activity against porcine pancreatic elastase (PPE) 10091694
Chymotrypsinogen B IC50 = 530.0 nM 6.28 Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT) 10091694
Cathepsin G IC50 = 520.0 nM 6.28 Inhibitory activity against human leukocyte cathepsin G (h-CG) 10091694
Serine protease 1 IC50 = 1200.0 nM 5.92 Inhibitory activity against porcine pancreatic trypsin (TRP) 10091694
Serine protease 1 IC50 = 1800.0 nM 5.75 Inhibitory activity against porcine pancreatic trypsin (TRP) 10091694
Chymase IC50 = 2600.0 nM 5.58 Inhibitory activity against human chymase (h-chymase) 10091694
Chymotrypsin-like elastase family member 2A IC50 = 3300.0 nM 5.48 Inhibitory activity against porcine pancreatic elastase (PPE) 10091694

Literature References

PubMed DOI Target Context # Activities
10091694 10.1016/s0960-894x(99)00012-8 Chymase 2
10091694 10.1016/s0960-894x(99)00012-8 Chymotrypsinogen B 2
10091694 10.1016/s0960-894x(99)00012-8 Cathepsin G 2
10091694 10.1016/s0960-894x(99)00012-8 Chymotrypsin-like elastase family member 2A 2
10091694 10.1016/s0960-894x(99)00012-8 Serine protease 1 2

Data from ChEMBL 36 via Core Engine