Compound Detail

CHEMBL4542960

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CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCNC(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4542960
Phase	Preclinical
Structure Type	MOL
InChI Key	GQDSDPKIRQFELH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.8

MW (Da)

2.76

ALogP

HBA

HBD

127.4

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.66

Ki 2 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-2 adrenergic receptor CHEMBL210	Ki	8.49	8.49	3.2	1
Beta-2 adrenergic receptor CHEMBL210	IC50	7.66	7.66	22.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.45	7.45	35.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.19	6.19	640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-2 adrenergic receptor	Ki	=	3.2	nM	8.49	Displacement of [3H](-)CGP 12177 from human recombinant beta2 adrenoceptor after...	31303996
Beta-2 adrenergic receptor	IC50	=	22.0	nM	7.66	Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1...	31303996
5-hydroxytryptamine receptor 1A	Ki	=	35.8	nM	7.45	Displacement of [3H]-OH-DPAT from human recombinant 5-HT1A receptor measured aft...	31303996
5-hydroxytryptamine receptor 1A	IC50	=	640.0	nM	6.19	Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analys...	31303996

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