Compound Detail

CHEMBL3594083

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N=C(N)c1ccc(NCCCCCCCCNc2ccc(C(=N)N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3594083
Phase	Preclinical
Structure Type	MOL
InChI Key	LLWHHVKATILVNJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.12

ALogP

HBA

HBD

123.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.72

IC50 2 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypsin CHEMBL2095204	Ki	6.72	6.72	192.0	1
Prothrombin CHEMBL204	Ki	6.5	6.5	317.0	1
Suppressor of tumorigenicity 14 protein CHEMBL3018	Ki	6.28	6.28	526.0	1
Coagulation factor X CHEMBL3656	Ki	5.89	5.89	1290.0	1
Transmembrane protease serine 6 CHEMBL1795139	Ki	5.79	5.79	1640.0	1
Glutamate NMDA receptor CHEMBL1907608	IC50	5.14	4.825	7260.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypsin	Ki	=	192.0	nM	6.72	Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins...	27287367
Prothrombin	Ki	=	317.0	nM	6.5	Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 min...	27287367
Suppressor of tumorigenicity 14 protein	Ki	=	526.0	nM	6.28	Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 m...	27287367
Coagulation factor X	Ki	=	1290.0	nM	5.89	Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after...	27287367
Transmembrane protease serine 6	Ki	=	1640.0	nM	5.79	Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-...	27287367
Glutamate NMDA receptor	IC50	=	7260.0	nM	5.14	Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co...	26117647
Glutamate NMDA receptor	IC50	=	31100.0	nM	4.51	Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co...	26117647

PubMed	DOI	Target Context	# Activities
26117647	10.1016/j.bmc.2015.06.012	Glutamate NMDA receptor	4
27287367	10.1016/j.bmcl.2016.05.071	Transmembrane protease serine 6	2
27287367	10.1016/j.bmcl.2016.05.071	Trypsin	1
27287367	10.1016/j.bmcl.2016.05.071	Coagulation factor X	1
27287367	10.1016/j.bmcl.2016.05.071	Prothrombin	1
27287367	10.1016/j.bmcl.2016.05.071	Suppressor of tumorigenicity 14 protein	1

Data from ChEMBL 36 via Core Engine