Compound Detail

CHEMBL3219085

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CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3219085
Phase	Preclinical
Structure Type	MOL
InChI Key	NRLHRRLCQPZVFI-LJAQVGFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

612.2

MW (Da)

4.17

ALogP

HBA

HBD

151.6

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	7.89	7.89	13.0	1
Coagulation factor X CHEMBL244	Ki	6.77	6.77	170.0	1
Transmembrane protease serine 6 CHEMBL1795139	Ki	6.4	6.4	400.0	1
Prothrombin CHEMBL4471	Ki	6.4	6.4	400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Suppressor of tumorigenicity 14 protein	Ki	=	13.0	nM	7.89	Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst...	-
Coagulation factor X	Ki	=	170.0	nM	6.77	Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate	-
Prothrombin	Ki	=	400.0	nM	6.4	Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate	-
Transmembrane protease serine 6	Ki	=	400.0	nM	6.4	Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-A...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C2MD20074K	Suppressor of tumorigenicity 14 protein	1
-	10.1039/C2MD20074K	Coagulation factor X	1
-	10.1039/C2MD20074K	Prothrombin	1
-	10.1039/C2MD20074K	Transmembrane protease serine 6	1

Data from ChEMBL 36 via Core Engine