Compound Detail

CHEMBL4291322

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Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4291322
Phase	Preclinical
Structure Type	MOL
InChI Key	JQTBIDKOADOXPE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

5.34

ALogP

HBA

HBD

22.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.59

IC50 1 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.59	9.59	0.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.28	9.28	0.5	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.96	6.96	110.0	1

Parameter	Value	Units	Species
CL	225.6	mL.min-1.g-1	Rattus norvegicus
T1/2	0.1017	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.26	nM	9.59	Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c...	29291438
5-hydroxytryptamine receptor 1A	Ki	=	0.53	nM	9.28	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29291438
Sodium-dependent serotonin transporter	IC50	=	110.0	nM	6.96	Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 min...	29291438

PubMed	DOI	Target Context	# Activities
29291438	10.1016/j.ejmech.2017.12.063	Sodium-dependent serotonin transporter	2
29291438	10.1016/j.ejmech.2017.12.063	5-hydroxytryptamine receptor 1A	2
29291438	10.1016/j.ejmech.2017.12.063	5-hydroxytryptamine receptor 7	2
29291438	10.1016/j.ejmech.2017.12.063	ADMET	2

Data from ChEMBL 36 via Core Engine