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Compound Detail

CHEMBL11391

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CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11391
Phase Preclinical
Structure Type MOL
InChI Key MQIPGYPHWSTWGE-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
4.54
ALogP
6
HBA
2
HBD
106.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F3N3O5
MW 529.52
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.90

Activity Summary

Ki 12 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 Ki 8.35 8.3357 4.5 7
Chymotrypsin-C
CHEMBL2386
 Ki 7.26 7.26 55.0 2
Chymotrypsin-like elastase family member 2A
CHEMBL2407
 Ki 5.34 5.34 4600.0 1
Trypsin II
CHEMBL4472
 Ki 5.32 5.32 4800.0 1
Papain
CHEMBL4779
 Ki 5.16 5.16 7000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 3561.72 nM Rattus norvegicus
F 59.0 % Eutheria
T1/2 3.0 hr Rattus norvegicus
Tmax 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase Ki = 4.5 nM 8.35 Tested for inhibitory activity against human leukocyte elastase(HLE) enzyme 7932558
Neutrophil elastase Ki = 4.5 nM 8.35 Inhibition of Human Leukocyte Elastase (HLE) 8176703
Neutrophil elastase Ki = 4.5 nM 8.35 Binding affinity against human leukocyte elastase (HLE) enzyme 7932559
Neutrophil elastase Ki = 4.5 nM 8.35 Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... 8676347
Neutrophil elastase Ki = 4.5 nM 8.35 Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic su... 8676347
Neutrophil elastase Ki = 4.5 nM 8.35 Inhibition of human HLE 31377035
Neutrophil elastase Ki = 5.6 nM 8.25 In vitro inhibition of human leukocyte elastase mediated hydrolysis of the synth... 7837246
Chymotrypsin-C Ki = 55.0 nM 7.26 Tested for inhibitory activity against bovine pancreatic chymotrypsinogen 7932558
Chymotrypsin-C Ki = 55.0 nM 7.26 The compound was evaluated for the binding affinity against bovine pancreatic ch... 8176703
Chymotrypsin-like elastase family member 2A Ki = 4600.0 nM 5.34 Inhibitory activity against porcine pancreatic elastase 7932558
Trypsin II Ki = 4800.0 nM 5.32 Inhibitory activity against bovine pancreatic trypsin 7932558
Papain Ki = 7000.0 nM 5.16 Inhibitory activity against papain 7932558

Literature References

PubMed DOI Target Context # Activities
7932559 10.1021/jm00046a016 Rattus norvegicus 3
8676347 10.1021/jm950684z Neutrophil elastase 2
8676347 10.1021/jm950684z No relevant target 2
7932559 10.1021/jm00046a016 No relevant target 2
8176703 10.1021/jm00035a004 Neutrophil elastase 1
7932559 10.1021/jm00046a016 Cricetinae gen. sp. 1
7932559 10.1021/jm00046a016 Neutrophil elastase 1
31377035 10.1016/j.bmcl.2019.07.033 No relevant target 1
8176703 10.1021/jm00035a004 No relevant target 1
8176703 10.1021/jm00035a004 Chymotrypsin-C 1
8176703 10.1021/jm00035a004 Cricetinae gen. sp. 1
7932558 10.1021/jm00046a015 Neutrophil elastase 1
7932558 10.1021/jm00046a015 Unchecked 1
7932558 10.1021/jm00046a015 Cathepsin G 1
7932558 10.1021/jm00046a015 Acetylcholinesterase 1
7932558 10.1021/jm00046a015 Angiotensin-converting enzyme 1
7932558 10.1021/jm00046a015 Papain 1
7932558 10.1021/jm00046a015 Prothrombin 1
7932558 10.1021/jm00046a015 Trypsin II 1
7932558 10.1021/jm00046a015 Chymotrypsin-like elastase family member 2A 1

Data from ChEMBL 36 via Core Engine