Compound Detail

CHEMBL5267643

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5267643
Phase	Preclinical
Structure Type	MOL
InChI Key	AXUOIRLEFGBIDH-YQQUIGGJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2224.5

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C101H150N26O29S
MW	2224.53

Activity Summary

Kd 7 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Albumin CHEMBL1075271	Kd	8.15	8.15	7.0	1
Albumin CHEMBL4817	Kd	6.68	6.63	210.0	2
Albumin CHEMBL6104	Kd	6.5	6.5	320.0	1
Albumin CHEMBL3253	Kd	6.33	6.07	467.0	2
Unchecked CHEMBL612545	Kd	6.21	6.21	610.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	32.4	hr	Oryctolagus cuniculus
T1/2	10.4	hr	Mus musculus
T1/2	11.0	hr	Rattus norvegicus
T1/2	48.0	hr	Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Albumin	Kd	=	7.0	nM	8.15	Binding affinity to mouse albumin assessed as dissociation constant by surface p...	31391879
Albumin	Kd	=	210.0	nM	6.68	Binding affinity to rat albumin assessed as dissociation constant	31391879
Albumin	Kd	=	266.0	nM	6.58	Binding affinity to rat albumin assessed as dissociation constant by surface pla...	31391879
Albumin	Kd	=	320.0	nM	6.5	Binding affinity to rabbit albumin assessed as dissociation constant by surface ...	31391879
Albumin	Kd	=	467.0	nM	6.33	Binding affinity to human albumin assessed as dissociation constant by surface p...	31391879
Unchecked	Kd	=	610.0	nM	6.21	Binding affinity to monkey albumin	31391879
Albumin	Kd	=	1560.0	nM	5.81	Binding affinity to human albumin	31391879

Literature References

PubMed	DOI	Target Context	# Activities
31391879	10.1039/C9MD00018F	Albumin	6
31391879	10.1039/C9MD00018F	ADMET	4
31391879	10.1039/C9MD00018F	Unchecked	1

Data from ChEMBL 36 via Core Engine