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Compound Detail

CHEMBL4130135

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Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4130135
Phase Preclinical
Structure Type MOL
InChI Key PBUFMZMUQKRGQZ-HXUWFJFHSA-N
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
3.14
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 C22H28N4O3S
MW 428.56
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease hepsin
CHEMBL2079849
 IC50 7.48 6.9667 33.0 3
Urokinase-type plasminogen activator
CHEMBL3286
 IC50 5.36 5.36 4400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.233 hr Mus musculus
T1/2 1.483 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease hepsin IC50 = 33.0 nM 7.48 Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... 29701962
Serine protease hepsin IC50 = 38.0 nM 7.42 Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... 29701962
Serine protease hepsin IC50 = 990.0 nM 6.0 Inhibition of doxycycline induced Hepsin in human MCF10A cells using Boc-QRR-AMC... 29701962
Urokinase-type plasminogen activator IC50 = 4400.0 nM 5.36 Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues... 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 No relevant target 3
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 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