Compound Detail

CHEMBL4574299

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Fc1ccc2[nH]cc(CCN3CCN(c4nsc5ccccc45)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4574299
Phase	Preclinical
Structure Type	MOL
InChI Key	IQLAXZNATZKPMO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.28

ALogP

HBA

HBD

35.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.0

IC50 1 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.0	9.0	1.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.8	8.8	1.6	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.64	7.64	23.0	1

Parameter	Value	Units	Species
CL	452100.0	mL.min-1.g-1	Rattus norvegicus
T1/2	0.05167	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.99	nM	9.0	Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) expressed in CHO ce...	31627993
5-hydroxytryptamine receptor 1A	Ki	=	1.6	nM	8.8	Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin) expressed in...	31627993
Sodium-dependent serotonin transporter	IC50	=	23.0	nM	7.64	Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]sero...	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