Compound Detail

CHEMBL2064016

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064016
Phase	Preclinical
Structure Type	BOTH
InChI Key	LLRWJXJQZPQPFC-OTJDKZKGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1999.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C92H139N31O20
MW	1999.32

Activity Summary

EC50 2 meas. best 7.6

IC50 1 meas. best 8.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C3a anaphylatoxin chemotactic receptor CHEMBL4761	IC50	8.04	8.04	9.1	1
C3a anaphylatoxin chemotactic receptor CHEMBL4761	EC50	7.6	6.85	25.1	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C3a anaphylatoxin chemotactic receptor	IC50	=	9.12	nM	8.04	Antagonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as...	22500977
C3a anaphylatoxin chemotactic receptor	EC50	=	25.12	nM	7.6	Agonist activity at human C3a receptor expressed in RBL-2H3 cells assessed as be...	22500977
C3a anaphylatoxin chemotactic receptor	EC50	=	794.33	nM	6.1	Agonist activity at C3a receptor in dbcAMP differentiated human U937 cells asses...	22500977

Literature References

PubMed	DOI	Target Context	# Activities
22500977	10.1021/jm201609k	C3a anaphylatoxin chemotactic receptor	8
22500977	10.1021/jm201609k	C5a anaphylatoxin chemotactic receptor 1	2

Data from ChEMBL 36 via Core Engine