Compound Detail

CHEMBL538635

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CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL538635
Phase	Preclinical
Structure Type	MOL
InChI Key	ABRIRNSRFVVIJK-KIHHCIJBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.7

MW (Da)

1.25

ALogP

HBA

HBD

115.2

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 9.4

Ki 3 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 4 CHEMBL1875	EC50	9.4	8.92	0.4	5
Cavia porcellus CHEMBL369	EC50	8.6	8.6	2.5	1
5-hydroxytryptamine receptor 4 CHEMBL1875	Ki	7.9	7.9	12.6	3

Parameter	Value	Units	Species
AUC	200.0	ng.hr.mL-1	Rattus norvegicus
AUC	200.0	ng.hr.mL-1	Rattus norvegicus
AUC	200.0	ng.hr.mL-1	Rattus norvegicus
Cmax	55.38	nM	Rattus norvegicus
Cmax	571.7	nM	Canis lupus familiaris
Cmax	55.38	nM	Rattus norvegicus
Cmax	55.38	nM	Rattus norvegicus
F	20.0	%	Rattus norvegicus
F	63.0	%	Canis lupus familiaris
F	20.0	%	Rattus norvegicus
F	20.0	%	Rattus norvegicus
T1/2	5.2	hr	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
T1/2	1.5	hr	Rattus norvegicus
T1/2	5.2	hr	Rattus norvegicus
T1/2	5.2	hr	Rattus norvegicus
T1/2	90.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 4	EC50	=	0.3981	nM	9.4	Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as a...	19663444
5-hydroxytryptamine receptor 4	EC50	=	0.3981	nM	9.4	Agonist activity at human 5HT4C receptor expressed at 100 fold physiological-lev...	22683222
5-hydroxytryptamine receptor 4	EC50	=	1.995	nM	8.7	Agonist activity at human 5HT4C receptor expressed in a cell line expressing rec...	22683222
5-hydroxytryptamine receptor 4	EC50	=	1.995	nM	8.7	Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells a...	22959244
Cavia porcellus	EC50	=	2.512	nM	8.6	Induction of colon longitudinal muscle contraction in sc dosed Duncan Hartley gu...	19663444
5-hydroxytryptamine receptor 4	EC50	=	3.981	nM	8.4	5-HT4C receptor-mediated exchange of GDP for europium labeled GTP (pEC50)	22683222
5-hydroxytryptamine receptor 4	Ki	=	12.59	nM	7.9	Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells...	19663444
5-hydroxytryptamine receptor 4	Ki	=	12.59	nM	7.9	Displacement of [3H]GR113808 from human recombinant 5HT4C receptor expressed in ...	22683222
5-hydroxytryptamine receptor 4	Ki	=	12.59	nM	7.9	Displacement of [3H]GR113808 from human recombinant 5HT4c receptor expressed in ...	22959244

PubMed	DOI	Target Context	# Activities
19663444	10.1021/jm900881j	Rattus norvegicus	8
22683222	10.1016/j.bmcl.2012.05.034	5-hydroxytryptamine receptor 4	7
22683222	10.1016/j.bmcl.2012.05.034	Rattus norvegicus	5
22959244	10.1016/j.bmcl.2012.08.051	Rattus norvegicus	4
22959244	10.1016/j.bmcl.2012.08.051	5-hydroxytryptamine receptor 4	3
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 4	3
19663444	10.1021/jm900881j	Canis familiaris	2
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 2C	2
19663444	10.1021/jm900881j	Cavia porcellus	2
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 2A	1
22683222	10.1016/j.bmcl.2012.05.034	Unchecked	1
19663444	10.1021/jm900881j	Liver microsomes	1
22959244	10.1016/j.bmcl.2012.08.051	Unchecked	1
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 5A	1
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 2B	1
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 7	1
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 1D	1
19663444	10.1021/jm900881j	5-hydroxytryptamine receptor 1A	1
19663444	10.1021/jm900881j	Caco-2	1
19663444	10.1021/jm900881j	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine