Compound Detail

CHEMBL401737

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CS(=O)(=O)CC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401737
Phase	Preclinical
Structure Type	MOL
InChI Key	AYZHJPKAKMQFQQ-HJOGWXRNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

705.9

MW (Da)

1.14

ALogP

HBA

HBD

221.6

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.82

IC50 2 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	8.82	8.82	1.5	2
Serine protease 1 CHEMBL3769	Ki	8.57	8.57	2.7	1
Homo sapiens CHEMBL372	IC50	7.43	7.43	37.0	1
Prothrombin CHEMBL204	IC50	7.02	7.02	95.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	1.5	nM	8.82	Binding affinity determined against human alpha thrombin	15771442
Prothrombin	Ki	=	1.5	nM	8.82	Inhibition of human alpha-thrombin	18053726
Serine protease 1	Ki	=	2.7	nM	8.57	Binding affinity against bovine trypsin	15771442
Homo sapiens	IC50	=	37.0	nM	7.43	Inhibitory concentration against gel filtered platelet aggregation induced by al...	15771442
Prothrombin	IC50	=	95.0	nM	7.02	Inhibitory concentration against human alpha thrombin	15771442

PubMed	DOI	Target Context	# Activities
15771442	10.1021/jm0303857	Prothrombin	2
15771442	10.1021/jm0303857	Serine protease 1	1
15771442	10.1021/jm0303857	Homo sapiens	1
15771442	10.1021/jm0303857	Oryctolagus cuniculus	1
18053726	10.1016/j.bmc.2007.11.015	Prothrombin	1

Data from ChEMBL 36 via Core Engine