Compound Detail

CHEMBL379186

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CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL379186
Phase	Preclinical
Structure Type	MOL
InChI Key	XKXAXFJNQDWDNX-HKBQPEDESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.9

MW (Da)

3.90

ALogP

HBA

HBD

148.7

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.0

IC50 3 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	7.0	6.96	100.0	2
Suppressor of tumorigenicity 14 protein CHEMBL3018	IC50	6.62	6.62	240.0	1
Urokinase-type plasminogen activator CHEMBL3286	Ki	5.92	5.92	1200.0	1
Plasminogen CHEMBL1801	Ki	5.89	5.89	1300.0	1
Prothrombin CHEMBL204	Ki	5.27	5.27	5400.0	1
Hepatocyte growth factor activator CHEMBL3351190	Ki	5.26	5.26	5500.0	1
Serine protease hepsin CHEMBL2079849	Ki	5.13	5.13	7400.0	1
Hepatocyte growth factor activator CHEMBL3351190	IC50	4.96	4.96	11000.0	1
Serine protease hepsin CHEMBL2079849	IC50	4.85	4.85	14000.0	1
Coagulation factor X CHEMBL244	Ki	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Suppressor of tumorigenicity 14 protein	Ki	=	100.0	nM	7.0	Inhibition of matriptase	16821772
Suppressor of tumorigenicity 14 protein	Ki	=	120.0	nM	6.92	Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubate...	25882520
Suppressor of tumorigenicity 14 protein	IC50	=	240.0	nM	6.62	Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ...	31803403
Urokinase-type plasminogen activator	Ki	=	1200.0	nM	5.92	Inhibition of uPA	16821772
Plasminogen	Ki	=	1300.0	nM	5.89	Inhibition of plasmin	16821772
Prothrombin	Ki	=	5400.0	nM	5.27	Inhibition of thrombin	16821772
Hepatocyte growth factor activator	Ki	=	5500.0	nM	5.26	Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed ...	25882520
Serine protease hepsin	Ki	=	7400.0	nM	5.13	Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mi...	25882520
Hepatocyte growth factor activator	IC50	=	11000.0	nM	4.96	Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc...	31803403
Serine protease hepsin	IC50	=	14000.0	nM	4.85	Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417...	31803403
Coagulation factor X	Ki	=	17000.0	nM	4.77	Inhibition of f10a	16821772

PubMed	DOI	Target Context	# Activities
16821772	10.1021/jm051272l	Coagulation factor X	1
16821772	10.1021/jm051272l	Prothrombin	1
16821772	10.1021/jm051272l	Plasminogen	1
16821772	10.1021/jm051272l	Urokinase-type plasminogen activator	1
16821772	10.1021/jm051272l	Suppressor of tumorigenicity 14 protein	1
25882520	10.1016/j.bmc.2015.03.072	Suppressor of tumorigenicity 14 protein	1
25882520	10.1016/j.bmc.2015.03.072	Hepatocyte growth factor activator	1
25882520	10.1016/j.bmc.2015.03.072	Serine protease hepsin	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