Compound Detail

CHEMBL219499

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CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL219499
Phase	Preclinical
Structure Type	BOTH
InChI Key	GDQXRMJXFNQXMJ-QYHUGZLJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3148.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C142H223N39O40S
MW	3148.65

Activity Summary

EC50 3 meas. best 10.06

IC50 3 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasoactive intestinal polypeptide receptor 2 CHEMBL4532	EC50	10.06	10.06	0.1	1
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	EC50	9.89	9.89	0.1	1
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	EC50	9.22	9.22	0.6	1
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	IC50	8.52	8.52	3.0	1
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	IC50	7.92	7.92	12.0	1
Vasoactive intestinal polypeptide receptor 2 CHEMBL4532	IC50	7.89	7.89	13.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasoactive intestinal polypeptide receptor 2	EC50	=	0.087	nM	10.06	Activity at human VPAC2 receptor in CHO cells by measuring cAMP accumulation	17149884
Pituitary adenylate cyclase-activating polypeptide type I receptor	EC50	=	0.13	nM	9.89	Activity at human PAC1 receptor in CHO cells by measuring cAMP accumulation	17149884
Vasoactive intestinal polypeptide receptor 1	EC50	=	0.6	nM	9.22	Activity at human VPAC1 receptor in CHO cells by measuring cAMP accumulation	17149884
Pituitary adenylate cyclase-activating polypeptide type I receptor	IC50	=	3.0	nM	8.52	Displacement of [125I]PACAP27 from human PAC1 receptor expressed in CHO cells	17149884
Vasoactive intestinal polypeptide receptor 1	IC50	=	12.0	nM	7.92	Displacement of [125I]PACAP27 from human VPAC1 receptor expressed in CHO cells	17149884
Vasoactive intestinal polypeptide receptor 2	IC50	=	13.0	nM	7.89	Displacement of [125I]PACAP27 from human VPAC2 receptor expressed in CHO cells	17149884

Literature References

PubMed	DOI	Target Context	# Activities
17149884	10.1021/jm0609059	Vasoactive intestinal polypeptide receptor 2	2
17149884	10.1021/jm0609059	Pituitary adenylate cyclase-activating polypeptide type I receptor	2
17149884	10.1021/jm0609059	Vasoactive intestinal polypeptide receptor 1	2

Data from ChEMBL 36 via Core Engine