Compound Detail

CHEMBL2372065

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CN(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)[C@@H](Cc1ccc(Cc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2372065
Phase	Preclinical
Structure Type	MOL
InChI Key	SQGSMVRFSUZJTG-UBPNEBOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1779.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C93H123N19O15S
MW	1779.19

Activity Summary

Kd 3 meas. best 7.78

Ki 1 meas. best 7.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	Kd	7.78	7.44	16.6	3
Substance-P receptor CHEMBL249	Ki	7.64	7.64	23.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	Kd	=	16.6	nM	7.78	Compound was evaluated for the blockade of NKA-induced (neurokinin A) IPs hydrol...	9871768
Substance-P receptor	Ki	=	23.0	nM	7.64	Compound was evaluated for affinity towards human tachykinin NK-1 receptor expre...	9871768
CHO	Kd	=	44.67	nM	7.35	Compound was evaluated for the blockade of [Pro]SP-induced IPs hydrolysis in CHO...	9871768
CHO	Kd	=	64.57	nM	7.19	Compound was evaluated for the blockade of [Pro]SP-induced cAMP formation in CHO...	9871768

Literature References

PubMed	DOI	Target Context	# Activities
9871768	10.1016/s0960-894x(98)00219-4	CHO	3
9871768	10.1016/s0960-894x(98)00219-4	Substance-P receptor	1

Data from ChEMBL 36 via Core Engine