Compound Detail

CHEMBL3344493

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C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC#N)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3344493
Phase	Preclinical
Structure Type	MOL
InChI Key	YPMBNCFSXARQKQ-BYABWDNHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1227.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H110N12O12
MW	1227.64

Activity Summary

Kd 4 meas. best 9.3

EC50 1 meas. best 7.55

IC50 1 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptidyl-prolyl cis-trans isomerase B CHEMBL2075	Kd	9.3	9.3	0.5	1
Unchecked CHEMBL612545	Kd	9.3	9.3	0.5	1
Peptidyl-prolyl cis-trans isomerase A CHEMBL1949	Kd	8.92	8.905	1.2	2
Hepatitis C virus CHEMBL379	EC50	7.55	7.55	28.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	6.0	6.0	1000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptidyl-prolyl cis-trans isomerase B	Kd	=	0.5	nM	9.3	Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop...	-
Unchecked	Kd	=	0.5	nM	9.3	Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop...	-
Peptidyl-prolyl cis-trans isomerase A	Kd	=	1.2	nM	8.92	Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclop...	-
Peptidyl-prolyl cis-trans isomerase A	Kd	=	1.3	nM	8.89	Binding affinity to human cyclophilin A by surface plasmon resonance method	25310383
Hepatitis C virus	EC50	=	28.0	nM	7.55	Antiviral activity against HCV subtype 1b in human Huh7.5 cells expressing subge...	25310383
Solute carrier organic anion transporter family member 1B1	IC50	=	1000.0	nM	6.0	Inhibition of OATP1B1 (unknown origin) expressed in CHO cells using 8-fluorescei...	25310383

Literature References

PubMed	DOI	Target Context	# Activities
25310383	10.1021/jm500862r	Solute carrier organic anion transporter family member 1B1	1
25310383	10.1021/jm500862r	Hepatitis C virus	1
25310383	10.1021/jm500862r	Peptidyl-prolyl cis-trans isomerase A	1

Data from ChEMBL 36 via Core Engine