Compound Detail

CHEMBL4543789

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Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccoc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4543789
Phase	Preclinical
Structure Type	MOL
InChI Key	DFSWSCMOHSXENG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

5.46

ALogP

HBA

HBD

35.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.96

IC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	IC50	8.52	8.52	3.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.96	7.96	11.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.82	7.82	15.0	1

Parameter	Value	Units	Species
CL	134000.0	mL.min-1.g-1	Rattus norvegicus
T1/2	0.1717	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	IC50	=	3.0	nM	8.52	Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero...	31627993
5-hydroxytryptamine receptor 7	Ki	=	11.0	nM	7.96	Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO ce...	31627993
5-hydroxytryptamine receptor 1A	Ki	=	15.0	nM	7.82	Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in...	31627993

PubMed	DOI	Target Context	# Activities
31627993	10.1016/j.bmcl.2019.126703	ADMET	2
31627993	10.1016/j.bmcl.2019.126703	5-hydroxytryptamine receptor 1A	1
31627993	10.1016/j.bmcl.2019.126703	5-hydroxytryptamine receptor 7	1
31627993	10.1016/j.bmcl.2019.126703	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine