Compound Detail

CHEMBL4473203

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CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473203
Phase	Preclinical
Structure Type	MOL
InChI Key	VDIQLFPDZSQICF-WCAMJISASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2911.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C132H192N34O31S5
MW	2911.53

Activity Summary

EC50 9 meas. best 8.49

IC50 4 meas. best 9.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tissue factor pathway inhibitor CHEMBL3713062	IC50	9.47	8.6875	0.3	4
Tissue factor pathway inhibitor CHEMBL3713062	EC50	8.49	7.4343	3.2	7
Plasma CHEMBL613424	EC50	8.4	8.4	4.0	1
Unchecked CHEMBL612545	EC50	6.77	6.77	170.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tissue factor pathway inhibitor	IC50	=	0.337	nM	9.47	Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep...	-
Tissue factor pathway inhibitor	IC50	=	0.52	nM	9.28	Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tra...	-
Tissue factor pathway inhibitor	EC50	=	3.2	nM	8.49	Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse...	-
Plasma	EC50	=	4.0	nM	8.4	Improvement in global hemostatic blood coagulation parameters in plasma isolated...	-
Tissue factor pathway inhibitor	EC50	=	5.9	nM	8.23	Inhibition of fulllength human TFPI-1 assessed as inhibition of factor 10a using...	-
Tissue factor pathway inhibitor	EC50	=	10.0	nM	8.0	Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as ...	-
Tissue factor pathway inhibitor	IC50	=	10.0	nM	8.0	Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep...	-
Tissue factor pathway inhibitor	IC50	=	10.0	nM	8.0	Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer pep...	-
Tissue factor pathway inhibitor	EC50	=	16.0	nM	7.8	Inhibition of TFPI in human plasma with induced factor-9 deficiency assessed as ...	-
Unchecked	EC50	=	170.0	nM	6.77	Binding affinity to TFPI1-(150 residues) (unknown origin) /thrombin (unknown ori...	-
Tissue factor pathway inhibitor	EC50	=	170.0	nM	6.77	Binding affinity to TFPI-(160 residues) (unknown origin)	-
Tissue factor pathway inhibitor	EC50	=	200.0	nM	6.7	Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assesse...	-
Tissue factor pathway inhibitor	EC50	=	900.0	nM	6.05	Inhibition of fulllength human TFPI-1 assessed as suppression of TFPI-mediated i...	-

Data from ChEMBL 36 via Core Engine