Compound Detail

CHEMBL2369630

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C[C@H](NC(=O)CN)C(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2369630
Phase	Preclinical
Structure Type	BOTH
InChI Key	XXUOOQREUFQRJA-GHKDZDAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1674.9

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C79H100FN17O19S2
MW	1674.90

Activity Summary

IC50 6 meas. best 7.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Substance-P receptor CHEMBL249	IC50	7.36	5.862	44.0	5
Substance-K receptor CHEMBL2327	IC50	6.14	6.14	730.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Substance-P receptor	IC50	=	44.0	nM	7.36	Tested for binding affinity against Tachykinin receptor 1 expressed in CHO cells...	11052787
Substance-K receptor	IC50	=	730.0	nM	6.14	Tested for binding affinity against Tachykinin receptor 2 expressed in CHO cells...	11052787
Substance-P receptor	IC50	=	1400.0	nM	5.85	Tested for binding affinity against human wild type NK1 receptor expressed in CH...	11052787
Substance-P receptor	IC50	=	2700.0	nM	5.57	Tested for binding affinity against H197A mutant NK1 receptor using [125]SP radi...	11052787
Substance-P receptor	IC50	=	3600.0	nM	5.44	Tested for binding affinity against Q165A mutant NK1 receptor expressed in CHO c...	11052787
Substance-P receptor	IC50	=	8200.0	nM	5.09	Tested for binding affinity against H265A mutant NK1 receptor using [125]SP radi...	11052787

Literature References

PubMed	DOI	Target Context	# Activities
11052787	10.1021/jm000316h	Substance-P receptor	5
11052787	10.1021/jm000316h	Substance-K receptor	1

Data from ChEMBL 36 via Core Engine