Compound Detail

CHEMBL413196

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL413196
Phase	Preclinical
Structure Type	BOTH
InChI Key	BNEIPTFKHBHJBM-XKNFJVFFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2860.4

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C130H203N37O32S2
MW	2860.41

Activity Summary

Ki 2 meas. best 10.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gastrin-releasing peptide receptor CHEMBL4959	Ki	10.4	10.4	0.0	1
Neuromedin-B receptor CHEMBL3636	Ki	8.04	8.04	9.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Gastrin-releasing peptide receptor	Ki	=	0.04	nM	10.4	In vitro binding affinity at Bombesin BB2 receptor in the presence of [125I]-[Ty...	9873586
Neuromedin-B receptor	Ki	=	9.1	nM	8.04	Antagonism of recombinant human bombesin receptor (bb1) labeled with [125I]- [Ty...	9873586

Literature References

PubMed	DOI	Target Context	# Activities
9873586	10.1016/s0960-894x(98)00462-4	Neuromedin-B receptor	1
9873586	10.1016/s0960-894x(98)00462-4	Gastrin-releasing peptide receptor	1

Data from ChEMBL 36 via Core Engine