Compound Detail

CHEMBL4454016

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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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	CHEMBL4454016
Phase	Preclinical
Structure Type	MOL
InChI Key	WQISNVQCRKRHME-ZJZGAYNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

702.9

MW (Da)

0.14

ALogP

HBA

HBD

277.4

PSA (Å²)

0.03

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.77

Ki 3 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine protease hepsin CHEMBL2079849	Ki	10.05	10.05	0.1	1
Serine protease hepsin CHEMBL2079849	IC50	9.77	9.77	0.2	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	9.26	9.26	0.6	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	IC50	8.96	8.96	1.1	1
Hepatocyte growth factor activator CHEMBL3351190	Ki	7.52	7.52	30.0	1
Hepatocyte growth factor activator CHEMBL3351190	IC50	7.22	7.22	60.0	1
Coagulation factor X CHEMBL244	IC50	6.58	6.58	260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine protease hepsin	Ki	=	0.09	nM	10.05	Inhibition of recombinant human C-terminal His10-tagged hepsin catalytic domain ...	30571119
Serine protease hepsin	IC50	=	0.17	nM	9.77	Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417...	31803403
Suppressor of tumorigenicity 14 protein	Ki	=	0.55	nM	9.26	Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic doma...	30571119
Suppressor of tumorigenicity 14 protein	IC50	=	1.1	nM	8.96	Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ...	31803403
Hepatocyte growth factor activator	Ki	=	30.0	nM	7.52	Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins fo...	30571119
Hepatocyte growth factor activator	IC50	=	60.0	nM	7.22	Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc...	31803403
Coagulation factor X	IC50	=	260.0	nM	6.58	Inhibition of recombinant factor Xa (unknown origin) using Bz-Ile-Glu-Gly-Arg-pN...	31803403

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

Data from ChEMBL 36 via Core Engine