Compound Detail

CHEMBL3099583

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N=C(N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(C(=N)N)cc3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3099583
Phase	Preclinical
Structure Type	MOL
InChI Key	HOGGTFYJJSMIOH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

2.31

ALogP

HBA

HBD

186.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypsin CHEMBL2095204	Ki	6.52	6.52	300.0	1
Coagulation factor X CHEMBL244	Ki	6.52	6.52	300.0	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	6.4	6.4	400.0	1
Prothrombin CHEMBL204	Ki	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypsin	Ki	=	300.0	nM	6.52	Inhibition of trypsin (unknown origin) by fluorescence assay	24900621
Coagulation factor X	Ki	=	300.0	nM	6.52	Inhibition of factor 10a (unknown origin) using CH3OCO-D-CHA-Gly-Arg-pNA.AcoH as...	24900621
Suppressor of tumorigenicity 14 protein	Ki	=	400.0	nM	6.4	Inhibition of matriptase-SP1 (615 to 855) (unknown origin) expressed in Escheric...	24900621
Prothrombin	Ki	=	2100.0	nM	5.68	Inhibition of thrombin (unknown origin) by fluorescence assay	24900621

PubMed	DOI	Target Context	# Activities
24900621	10.1021/ml400213v	Trypsin	1
24900621	10.1021/ml400213v	Prothrombin	1
24900621	10.1021/ml400213v	Coagulation factor X	1
24900621	10.1021/ml400213v	Urokinase-type plasminogen activator	1
24900621	10.1021/ml400213v	Suppressor of tumorigenicity 14 protein	1

Data from ChEMBL 36 via Core Engine