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Compound Detail

CHEMBL4128554

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N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128554
Phase Preclinical
Structure Type MOL
InChI Key YNTJJZQMTAZQND-LJQANCHMSA-N
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
2.98
ALogP
4
HBA
4
HBD
125.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25FN4O3S
MW 432.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease hepsin
CHEMBL2079849
 IC50 7.05 6.5533 90.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8 hr Mus musculus
T1/2 0.2667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease hepsin IC50 = 90.0 nM 7.05 Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... 29701962
Serine protease hepsin IC50 = 190.0 nM 6.72 Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... 29701962
Serine protease hepsin IC50 = 1290.0 nM 5.89 Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC... 29701962

Literature References

PubMed DOI Target Context # Activities
29701962 10.1021/acs.jmedchem.7b01698 Serine protease hepsin 5
29701962 10.1021/acs.jmedchem.7b01698 Neutrophil elastase 4
29701962 10.1021/acs.jmedchem.7b01698 Hepatocyte growth factor activator 2
29701962 10.1021/acs.jmedchem.7b01698 Coagulation factor X 2
29701962 10.1021/acs.jmedchem.7b01698 Suppressor of tumorigenicity 14 protein 2
29701962 10.1021/acs.jmedchem.7b01698 Plasma kallikrein 2
29701962 10.1021/acs.jmedchem.7b01698 Trypsin 2
29701962 10.1021/acs.jmedchem.7b01698 Tryptase 2
29701962 10.1021/acs.jmedchem.7b01698 Dipeptidyl peptidase 4 2
29701962 10.1021/acs.jmedchem.7b01698 Cathepsin G 2
29701962 10.1021/acs.jmedchem.7b01698 Chymase 2
29701962 10.1021/acs.jmedchem.7b01698 Prothrombin 2
29701962 10.1021/acs.jmedchem.7b01698 ADMET 2
29701962 10.1021/acs.jmedchem.7b01698 No relevant target 2
29701962 10.1021/acs.jmedchem.7b01698 Unchecked 2
29701962 10.1021/acs.jmedchem.7b01698 Urokinase-type plasminogen activator 2
29701962 10.1021/acs.jmedchem.7b01698 HepG2 1

Data from ChEMBL 36 via Core Engine