Compound Detail

CHEMBL342914

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N=C(N)N1CCCC(C[C@@H](C=O)NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL342914
Phase	Preclinical
Structure Type	MOL
InChI Key	JTGAZLYCGWWGII-AKQSQHNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.7

MW (Da)

0.17

ALogP

HBA

HBD

165.8

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	IC50	9.24	8.99	0.6	2
Trypsin II CHEMBL4472	IC50	4.82	4.58	15100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	IC50	=	0.57	nM	9.24	Compound was evaluated for inhibition of amidolytic activity for chromogenic sub...	8917638
Prothrombin	IC50	=	1.8	nM	8.74	Compound was evaluated for inhibition of amidolytic activity for chromogenic sub...	8917638
Trypsin II	IC50	=	15100.0	nM	4.82	Compound was evaluated for inhibition of amidolytic activity for chromogenic sub...	8917638
Trypsin II	IC50	=	45800.0	nM	4.34	Compound was evaluated for inhibition of amidolytic activity for chromogenic sub...	8917638

PubMed	DOI	Target Context	# Activities
8917638	10.1021/jm960607j	Prothrombin	2
8917638	10.1021/jm960607j	Trypsin II	2
8917638	10.1021/jm960607j	Coagulation factor X	2
8917638	10.1021/jm960607j	Thrombin & trypsin	2
8917638	10.1021/jm960607j	Unchecked	2

Data from ChEMBL 36 via Core Engine