Compound Detail

CHEMBL4434876

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Fc1ccc(C2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4434876
Phase	Preclinical
Structure Type	MOL
InChI Key	DFEVQPHSPAIFED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

6.93

ALogP

HBA

HBD

19.0

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.85

Ki 2 meas. best 8.24

EC50 1 meas. best 5.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.24	8.24	5.7	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.85	7.85	14.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.57	7.57	26.8	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.8	6.8	160.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.6	6.6	251.1	1
5-hydroxytryptamine receptor 7 CHEMBL3155	IC50	6.19	6.19	650.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	EC50	5.93	5.93	1180.0	1

Parameter	Value	Units	Species
CL	28500.0	mL.min-1.g-1	Rattus norvegicus
CL	27760.0	mL.min-1.g-1	Homo sapiens
CL	27.76	mL.min-1.g-1	Homo sapiens
T1/2	0.81	hr	Rattus norvegicus
T1/2	0.8322	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	5.7	nM	8.24	Binding affinity to human 5-HT1A receptor extracted from HEK293 cell membrane as...	38552597
Sodium-dependent serotonin transporter	IC50	=	14.0	nM	7.85	Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero...	31627993
5-hydroxytryptamine receptor 7	Ki	=	26.8	nM	7.57	Binding affinity to human 5-HT7 receptor extracted from HEK293 cell membrane ass...	38552597
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	160.0	nM	6.8	Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay	38552597
Sodium-dependent serotonin transporter	IC50	=	251.1	nM	6.6	Inhibition of human SERT expressed in HEK293 cells assessed as reduction in 5-HT...	38552597
5-hydroxytryptamine receptor 7	IC50	=	650.0	nM	6.19	Antagonist activity at 5HT7R receptor (unknown origin) assessed as forskolin-med...	31627993
5-hydroxytryptamine receptor 1A	EC50	=	1180.0	nM	5.93	Agonist activity at human recombinant 5HT1A receptor (unknown origin) stably exp...	31627993

PubMed	DOI	Target Context	# Activities
31627993	10.1016/j.bmcl.2019.126703	Mus musculus	8
31627993	10.1016/j.bmcl.2019.126703	ADMET	4
31627993	10.1016/j.bmcl.2019.126703	Sodium-dependent serotonin transporter	1
31627993	10.1016/j.bmcl.2019.126703	5-hydroxytryptamine receptor 1A	1
31627993	10.1016/j.bmcl.2019.126703	5-hydroxytryptamine receptor 7	1
38552597	10.1016/j.bmc.2024.117698	Sodium-dependent serotonin transporter	1
38552597	10.1016/j.bmc.2024.117698	5-hydroxytryptamine receptor 1A	1
38552597	10.1016/j.bmc.2024.117698	5-hydroxytryptamine receptor 7	1
38552597	10.1016/j.bmc.2024.117698	Voltage-gated inwardly rectifying potassium channel KCNH2	1
38552597	10.1016/j.bmc.2024.117698	ADMET	1

Data from ChEMBL 36 via Core Engine