Compound Detail

CHEMBL4452249

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CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4452249
Phase	Preclinical
Structure Type	MOL
InChI Key	HXUGFTSAFCNATL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1312.7

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C59H85N5O18S5
MW	1312.68

Activity Summary

Ki 2 meas. best 7.58

IC50 1 meas. best 7.02

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	Ki	7.58	7.58	26.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	7.02	7.02	96.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.58	6.58	261.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	Ki	=	26.0	nM	7.58	Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after...	31303996
Beta-2 adrenergic receptor	IC50	=	96.0	nM	7.02	Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1...	31303996
5-hydroxytryptamine receptor 1A	Ki	=	261.0	nM	6.58	Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured aft...	31303996

Literature References

PubMed	DOI	Target Context	# Activities
31303996	10.1039/C8MD00412A	Beta-2 adrenergic receptor	4
31303996	10.1039/C8MD00412A	5-hydroxytryptamine receptor 1A	3
31303996	10.1039/C8MD00412A	No relevant target	1

Data from ChEMBL 36 via Core Engine