Compound Detail

CHEMBL524658

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL524658
Phase	Preclinical
Structure Type	BOTH
InChI Key	UFTCZKMBJOPXDM-XXFCQBPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4534.3

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C203H331N63O53S
MW	4534.34

Activity Summary

IC50 5 meas. best 10.4

Ki 2 meas. best 10.31

EC50 1 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	IC50	10.4	10.35	0.0	2
Unchecked CHEMBL612545	Ki	10.31	10.31	0.0	1
Unchecked CHEMBL612545	IC50	10.24	10.24	0.1	1
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	Ki	9.8	9.8	0.2	1
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	IC50	9.72	8.965	0.2	2
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	EC50	8.68	8.68	2.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.04	nM	10.4	Displacement of [125I]PACAP1-27 from human recombinant PAC1 receptor expressed i...	27876250
Unchecked	Ki	=	0.049	nM	10.31	Binding affinity to human PACAP receptor by radioligand displacement assay	23466604
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.05	nM	10.3	Binding affinity to human VPAC1 receptor by radioligand displacement assay	23582449
Unchecked	IC50	=	0.057	nM	10.24	Binding affinity to human PACAP receptor by radioligand displacement assay	23466604
Pituitary adenylate cyclase-activating polypeptide type I receptor	Ki	=	0.16	nM	9.8	Displacement of radiolabeled PACAP1-38 from human PACAP	18983139
Pituitary adenylate cyclase-activating polypeptide type I receptor	IC50	=	0.19	nM	9.72	Displacement of radiolabeled PACAP1-38 from human PACAP	18983139
Pituitary adenylate cyclase-activating polypeptide type I receptor	EC50	=	2.1	nM	8.68	Agonist activity at human recombinant PAC1 receptor expressed in CHO cells asses...	19413310
Pituitary adenylate cyclase-activating polypeptide type I receptor	IC50	=	6.1	nM	8.21	Displacement of [125I]Ac-PACAP27 from human recombinant PAC1 receptor expressed ...	19413310

Literature References

PubMed	DOI	Target Context	# Activities
19413310	10.1021/jm900291j	Pituitary adenylate cyclase-activating polypeptide type I receptor	3
18983139	10.1021/jm8007618	Pituitary adenylate cyclase-activating polypeptide type I receptor	2
23466604	10.1016/j.ejmech.2013.01.044	Unchecked	2
23582449	10.1016/j.bmc.2013.03.016	Vasoactive intestinal polypeptide receptor 1	1
27876250	10.1016/j.bmc.2016.11.014	Vasoactive intestinal polypeptide receptor 1	1

Data from ChEMBL 36 via Core Engine