Compound Detail

CHEMBL110419

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COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL110419
Phase	Preclinical
Structure Type	MOL
InChI Key	XFKVLKLCLYJKNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.6

MW (Da)

3.25

ALogP

HBA

HBD

131.3

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 4 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Coagulation factor X CHEMBL244	Ki	9.05	9.05	0.9	2
Serine protease 1 CHEMBL3769	Ki	7.16	7.16	69.0	1
Trypsin II CHEMBL4472	Ki	7.16	7.16	69.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Coagulation factor X	Ki	=	0.9	nM	9.05	Binding affinity on Coagulation factor X	10966741
Coagulation factor X	Ki	=	0.9	nM	9.05	Binding affinity of compound toward human Coagulation factor X was evaluated	12593649
Trypsin II	Ki	=	69.0	nM	7.16	Binding affinity on bovine pancreatic trypsin enzyme	10966741
Serine protease 1	Ki	=	69.0	nM	7.16	Binding affinity of compound toward bovine trypsin was evaluated	12593649

PubMed	DOI	Target Context	# Activities
10966741	10.1021/jm000940u	Coagulation factor X	1
10966741	10.1021/jm000940u	Trypsin II	1
10966741	10.1021/jm000940u	Prothrombin	1
12593649	10.1021/jm0203837	Coagulation factor X	1
12593649	10.1021/jm0203837	Serine protease 1	1
12593649	10.1021/jm0203837	Prothrombin	1

Data from ChEMBL 36 via Core Engine