Compound Detail

CHEMBL1893324

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CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1893324
Phase	Preclinical
Structure Type	BOTH
InChI Key	HEOYHMUESMJFDC-RIWXPGAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3325.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C147H238N44O42S
MW	3325.85

Activity Summary

IC50 4 meas. best 9.96

EC50 3 meas. best 10.7

Ki 2 meas. best 10.21

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	EC50	10.7	10.7	0.0	1
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	Ki	10.21	10.19	0.1	2
Vasoactive intestinal polypeptide receptor 2 CHEMBL4532	EC50	10.1	10.1	0.1	1
Vasoactive intestinal polypeptide receptor 1 CHEMBL5144	IC50	9.96	9.8425	0.1	4
Pituitary adenylate cyclase-activating polypeptide type I receptor CHEMBL5399	EC50	8.64	8.64	2.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vasoactive intestinal polypeptide receptor 1	EC50	=	0.02	nM	10.7	Agonist activity at VPAC1 in human SH-SY5Y cells assessed as cAMP accumulation i...	33715378
Vasoactive intestinal polypeptide receptor 1	Ki	=	0.062	nM	10.21	Binding affinity to VPAC1 (unknown origin) assessed as inhibition constant	28849908
Vasoactive intestinal polypeptide receptor 1	Ki	=	0.067	nM	10.17	Binding affinity to human VPAC1 receptor by radioligand displacement assay	23466604
Vasoactive intestinal polypeptide receptor 2	EC50	=	0.08	nM	10.1	Agonist activity at VPAC2 in human SH-SY5Y cells assessed as cAMP accumulation i...	33715378
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.11	nM	9.96	Displacement of [125I]VIP from human recombinant VIP1 receptor expressed in CHO ...	26988801
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.12	nM	9.92	Binding affinity to human VPAC1 receptor by radioligand displacement assay	23582449
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.12	nM	9.92	Binding affinity to human VPAC1 receptor by radioligand displacement assay	23466604
Vasoactive intestinal polypeptide receptor 1	IC50	=	0.27	nM	9.57	Inhibition of VPAC1 (unknown origin)	28849908
Pituitary adenylate cyclase-activating polypeptide type I receptor	EC50	=	2.3	nM	8.64	Agonist activity at PAC1R in human SH-SY5Y cells assessed as cAMP accumulation i...	33715378

Literature References

PubMed	DOI	Target Context	# Activities
23466604	10.1016/j.ejmech.2013.01.044	Vasoactive intestinal polypeptide receptor 1	2
214557	10.1021/jm00209a018	Molecular identity unknown	2
28849908	10.1021/acschembio.7b00481	Vasoactive intestinal polypeptide receptor 1	2
23582449	10.1016/j.bmc.2013.03.016	Vasoactive intestinal polypeptide receptor 1	1
214557	10.1021/jm00209a018	NON-PROTEIN TARGET	1
26988801	10.1016/j.bmc.2016.03.006	Vasoactive intestinal polypeptide receptor 1	1
33715378	10.1021/acs.jmedchem.0c01396	Pituitary adenylate cyclase-activating polypeptide type I receptor	1
33715378	10.1021/acs.jmedchem.0c01396	Vasoactive intestinal polypeptide receptor 1	1
33715378	10.1021/acs.jmedchem.0c01396	Vasoactive intestinal polypeptide receptor 2	1

Data from ChEMBL 36 via Core Engine