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Compound Detail

CHEMBL4540950

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CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540950
Phase Preclinical
Structure Type MOL
InChI Key BLOFNYQHKSGSGE-MLCQCVOFSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

661.8
MW (Da)
-0.13
ALogP
10
HBA
9
HBD
254.5
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H47N9O6S
MW 661.83
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness -0.15

Activity Summary

IC50 4 meas. best 9.49
Ki 3 meas. best 9.8
EC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease hepsin
CHEMBL2079849
 Ki 9.8 9.8 0.2 1
Serine protease hepsin
CHEMBL2079849
 IC50 9.49 9.49 0.3 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 8.51 8.51 3.1 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 IC50 8.21 8.21 6.1 1
Hepatocyte growth factor activator
CHEMBL3351190
 Ki 7.48 7.48 33.0 1
Hepatocyte growth factor activator
CHEMBL3351190
 IC50 7.18 7.18 66.0 1
Coagulation factor X
CHEMBL244
 IC50 5.42 5.42 3800.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 5.37 5.37 4272.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease hepsin Ki = 0.16 nM 9.8 Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain ... 30571119
Serine protease hepsin IC50 = 0.32 nM 9.49 Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... 31803403
Suppressor of tumorigenicity 14 protein Ki = 3.1 nM 8.51 Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic doma... 30571119
Suppressor of tumorigenicity 14 protein IC50 = 6.1 nM 8.21 Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... 31803403
Hepatocyte growth factor activator Ki = 33.0 nM 7.48 Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins fo... 30571119
Hepatocyte growth factor activator IC50 = 66.0 nM 7.18 Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc... 31803403
Coagulation factor X IC50 = 3800.0 nM 5.42 Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pN... 31803403
SARS-CoV-2 EC50 = 4272.0 nM 5.37 Antiviral activity against VSV-S pseudotyped SARS-CoV-2 infected in human Calu-3... 37981443

Literature References

PubMed DOI Target Context # Activities
30571119 10.1021/acs.jmedchem.8b01536 Serine protease hepsin 1
30571119 10.1021/acs.jmedchem.8b01536 Suppressor of tumorigenicity 14 protein 1
30571119 10.1021/acs.jmedchem.8b01536 Hepatocyte growth factor activator 1
30571119 10.1021/acs.jmedchem.8b01536 Unchecked 1
31803403 10.1039/C9MD00234K Prothrombin 1
31803403 10.1039/C9MD00234K Coagulation factor X 1
31803403 10.1039/C9MD00234K Hepatocyte growth factor activator 1
31803403 10.1039/C9MD00234K Serine protease hepsin 1
31803403 10.1039/C9MD00234K Suppressor of tumorigenicity 14 protein 1
37981443 10.1016/j.ejmech.2023.115923 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine