Compound Detail

CHEMBL404654

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N=C(N)N1CCC[C@@H](C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)c2nccs2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404654
Phase	Preclinical
Structure Type	MOL
InChI Key	VLENRKZVWUVYFG-HZFUHODCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

643.8

MW (Da)

2.72

ALogP

HBA

HBD

152.8

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.77

Ki 2 meas. best 7.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prothrombin CHEMBL204	Ki	7.26	7.26	55.0	2
Prothrombin CHEMBL204	IC50	6.77	6.77	170.0	2
Serine protease 1 CHEMBL209	IC50	5.04	5.04	9100.0	1
Trypsin CHEMBL2095204	IC50	5.04	5.04	9100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prothrombin	Ki	=	55.0	nM	7.26	Inhibition of thrombin	10498197
Prothrombin	Ki	=	55.0	nM	7.26	Inhibition of human alpha-thrombin	18053726
Prothrombin	IC50	=	170.0	nM	6.77	Inhibitory concentration required against thrombin was determined	10498197
Prothrombin	IC50	=	170.0	nM	6.77	Inhibition of human alpha-thrombin	18053726
Serine protease 1	IC50	=	9100.0	nM	5.04	Inhibitory concentration required against trypsin was determined	10498197
Trypsin	IC50	=	9100.0	nM	5.04	Inhibition of human trypsin	18053726

PubMed	DOI	Target Context	# Activities
10498197	10.1016/s0960-894x(99)00419-9	Prothrombin	2
18053726	10.1016/j.bmc.2007.11.015	Prothrombin	2
10498197	10.1016/s0960-894x(99)00419-9	Serine protease 1	1
18053726	10.1016/j.bmc.2007.11.015	Trypsin	1

Data from ChEMBL 36 via Core Engine