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Compound Detail

CHEMBL5081508

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CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081508
Phase Preclinical
Structure Type MOL
InChI Key IWSNQHXPYYMOLJ-MLCQCVOFSA-N
6
Targets
8
Activities
2
Assay Types
6
PK Parameters
12
Publications
0
Known Names

Molecular Properties

671.8
MW (Da)
0.44
ALogP
9
HBA
8
HBD
237.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45N9O6S
MW 671.83
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 0.04

Activity Summary

IC50 6 meas. best 8.66
EC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 8.66 8.66 2.2 1
Serine protease hepsin
CHEMBL2079849
 IC50 7.96 7.96 11.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 6.98 6.845 104.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.18 6.18 660.0 1
Coagulation factor X
CHEMBL244
 IC50 5.69 5.69 2048.0 1
Prothrombin
CHEMBL204
 IC50 5.09 5.09 8140.0 1
Hepatocyte growth factor activator
CHEMBL3351190
 IC50 5.07 5.07 8610.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.286 - Mus musculus
T1/2 3.7 hr Mus musculus
T1/2 4.817 hr Homo sapiens
T1/2 8.7 hr Mus musculus
T1/2 2.417 hr Homo sapiens
T1/2 2.417 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Suppressor of tumorigenicity 14 protein IC50 = 2.2 nM 8.66 Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... 34902246
Serine protease hepsin IC50 = 11.0 nM 7.96 Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... 34902246
SARS-CoV-2 EC50 = 104.0 nM 6.98 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37981443
SARS-CoV-2 EC50 = 197.0 nM 6.71 Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... 37981443
SARS-CoV-2 IC50 = 660.0 nM 6.18 Antiviral activity against SARS-CoV-2 WA1/2020 infected in human Calu-3 cells pr... 37981443
Coagulation factor X IC50 = 2048.0 nM 5.69 Inhibition of recombinant C-terminal 10His-tagged human coagulation factor 10a (... 34902246
Prothrombin IC50 = 8140.0 nM 5.09 Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as s... 34902246
Hepatocyte growth factor activator IC50 = 8610.0 nM 5.07 Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as... 34902246

Literature References

PubMed DOI Target Context # Activities
34902246 10.1021/acs.jmedchem.1c01671 ADMET 10
37981443 10.1016/j.ejmech.2023.115923 SARS-CoV-2 3
34902246 10.1021/acs.jmedchem.1c01671 Hepatocyte growth factor activator 2
34902246 10.1021/acs.jmedchem.1c01671 Suppressor of tumorigenicity 14 protein 2
34902246 10.1021/acs.jmedchem.1c01671 Serine protease hepsin 2
34902246 10.1021/acs.jmedchem.1c01671 HCC827 2
34902246 10.1021/acs.jmedchem.1c01671 Prothrombin 1
34902246 10.1021/acs.jmedchem.1c01671 NCI-H596 1
34902246 10.1021/acs.jmedchem.1c01671 EBC-1 1
34902246 10.1021/acs.jmedchem.1c01671 Coagulation factor X 1
34902246 10.1021/acs.jmedchem.1c01671 No relevant target 1
34902246 10.1021/acs.jmedchem.1c01671 Unchecked 1

Data from ChEMBL 36 via Core Engine