Compound Detail

CHEMBL7962

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CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7962
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPDICRPCOSQEDS-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.6

MW (Da)

2.92

ALogP

HBA

HBD

128.4

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 14 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	9.42	9.4133	0.4	6
Prothrombin CHEMBL4471	Ki	8.96	8.96	1.1	1
Serine protease 1 CHEMBL3769	Ki	7.48	5.82	33.0	3
Coagulation factor X CHEMBL244	Ki	5.96	5.96	1100.0	1
Trypsin CHEMBL2095204	Ki	5.48	5.48	3290.0	1
Tissue-type plasminogen activator CHEMBL1873	Ki	4.57	4.57	27200.0	1
Plasminogen CHEMBL1801	Ki	4.32	4.32	47900.0	1

Parameter	Value	Units	Species
AUC	1151.64	ng.hr.mL-1	Rattus norvegicus
Cmax	1610.0	nM	Rattus norvegicus
F	58.0	%	Canis lupus familiaris
T1/2	1.867	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	0.38	nM	9.42	Binding affinity towards human thrombin	9873581
Prothrombin	Ki	=	0.38	nM	9.42	Compound was evaluated for its inhibitory activity against human thrombin	9873414
Prothrombin	Ki	=	0.38	nM	9.42	Compound was tested for inhibitory activity against human thrombin	9871573
Prothrombin	Ki	=	0.38	nM	9.42	Binding affinity against human thrombin	11909707
Prothrombin	Ki	=	0.4	nM	9.4	In vitro inhibition of human thrombin.	11133089
Prothrombin	Ki	=	0.4	nM	9.4	Inhibitory constant against human thrombin was determined in vitro.	10498193
Prothrombin	Ki	=	1.1	nM	8.96	Compound was tested for inhibitory activity against bovine thrombin	9871573
Serine protease 1	Ki	=	33.0	nM	7.48	Inhibitory activity against Bovine Trypsin	11133089
Coagulation factor X	Ki	=	1100.0	nM	5.96	The compound was tested for inhibitory activity against Coagulation factor X	9871573
Serine protease 1	Ki	=	3200.0	nM	5.5	Compound was evaluated for its inhibitory activity against bovine trypsin	9873414
Trypsin	Ki	=	3290.0	nM	5.48	Compound was tested for inhibitory activity against bovine trypsin	9871573
Tissue-type plasminogen activator	Ki	=	27200.0	nM	4.57	The compound was tested for inhibitory activity against tissue plasminogen activ...	9871573
Serine protease 1	Ki	=	33000.0	nM	4.48	Inhibitory constant against bovine trypsin was determined in vitro.	10498193
Plasminogen	Ki	=	47900.0	nM	4.32	The compound was tested for inhibitory activity against human plasmin	9871573

PubMed	DOI	Target Context	# Activities
10498193	10.1016/s0960-894x(99)00412-6	Rattus norvegicus	2
9871573	10.1016/s0960-894x(98)00079-1	Prothrombin	2
9871573	10.1016/s0960-894x(98)00079-1	Canis familiaris	2
9871573	10.1016/s0960-894x(98)00079-1	Tissue-type plasminogen activator	1
11909707	10.1016/s0960-894x(02)00093-8	Prothrombin	1
10498193	10.1016/s0960-894x(99)00412-6	Serine protease 1	1
10498193	10.1016/s0960-894x(99)00412-6	Prothrombin	1
11133089	10.1016/s0960-894x(00)00579-5	NON-PROTEIN TARGET	1
11133089	10.1016/s0960-894x(00)00579-5	Serine protease 1	1
11133089	10.1016/s0960-894x(00)00579-5	Prothrombin	1
9871573	10.1016/s0960-894x(98)00079-1	Coagulation factor X	1
9873581	10.1016/s0960-894x(98)00456-9	Prothrombin	1
9871573	10.1016/s0960-894x(98)00079-1	Plasminogen	1
9871573	10.1016/s0960-894x(98)00079-1	Trypsin	1
9873414	10.1016/s0960-894x(98)00293-5	Serine protease 1	1
9873414	10.1016/s0960-894x(98)00293-5	Prothrombin	1
9873581	10.1016/s0960-894x(98)00456-9	ADMET	1

Data from ChEMBL 36 via Core Engine