Compound Detail

CHEMBL5275396

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CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5275396
Phase	Preclinical
Structure Type	MOL
InChI Key	CXOABFVHRPYTSQ-VYFZMQNCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3246.7

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C145H213N35O44S3
MW	3246.70

Activity Summary

Kd 2 meas. best 6.78

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Albumin CHEMBL3253	Kd	6.78	6.78	168.0	1
Albumin CHEMBL4817	Kd	6.11	6.11	780.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	7.4	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Albumin	Kd	=	168.0	nM	6.78	Binding affinity to human albumin by fluorescence polarization assay	31391879
Albumin	Kd	=	780.0	nM	6.11	Binding affinity to rat albumin by fluorescence polarization assay	31391879

Literature References

PubMed	DOI	Target Context	# Activities
31391879	10.1039/C9MD00018F	Albumin	2
31391879	10.1039/C9MD00018F	ADMET	1

Data from ChEMBL 36 via Core Engine