Compound Detail

CHEMBL5177311

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COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177311
Phase	Preclinical
Structure Type	MOL
InChI Key	XACBCOMHVYXIRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.9

MW (Da)

3.26

ALogP

HBA

HBD

63.6

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 1 meas. best 7.54

Ki 1 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	9.74	9.74	0.2	1
5-hydroxytryptamine receptor 6 CHEMBL3371	IC50	7.54	7.54	29.0	1

Parameter	Value	Units	Species
AUC	171.0	ng.hr.mL-1	Rattus norvegicus
AUC	113.0	ng.hr.mL-1	Rattus norvegicus
CL	172.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	159.55	nM	Rattus norvegicus
Cmax	50.01	nM	Rattus norvegicus
F	26.9	%	Rattus norvegicus
T1/2	2.84	hr	Rattus norvegicus
T1/2	3.71	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	0.18	nM	9.74	Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incuba...	35839536
5-hydroxytryptamine receptor 6	IC50	=	29.0	nM	7.54	Antagonist activity at recombinant human 5HT6R expressed in CHO cells assessed a...	35839536

PubMed	DOI	Target Context	# Activities
35839536	10.1016/j.bmc.2022.116917	ADMET	9
35839536	10.1016/j.bmc.2022.116917	5-hydroxytryptamine receptor 6	3
35839536	10.1016/j.bmc.2022.116917	No relevant target	2

Data from ChEMBL 36 via Core Engine