Compound Detail

CHEMBL416409

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Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416409
Phase	Preclinical
Structure Type	MOL
InChI Key	GGGXMDDQIHPMRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

471.6

MW (Da)

7.53

ALogP

HBA

HBD

12.5

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H31F2NO
MW	471.59
Aromatic Rings	4
Heavy Atoms	35
NP-Likeness	-0.76

Activity Summary

Ki 9 meas. best 9.15

IC50 3 meas. best 8.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	9.15	9.15	0.7	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	9.15	8.8133	0.7	3
Sodium-dependent dopamine transporter CHEMBL238	IC50	8.14	8.14	7.2	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.06	6.78	88.0	3
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	7.03	7.03	93.0	1
Norepinephrine transporter CHEMBL304	Ki	7.03	7.03	93.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.64	6.64	229.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	6.56	6.56	277.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	0.7	nM	9.15	Affinity at rat dopamine transporter using [125I]RTI-55 displacement.	12672246
Sodium-dependent dopamine transporter	Ki	=	0.71	nM	9.15	Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radiol...	12213078
Sodium-dependent dopamine transporter	Ki	=	0.71	nM	9.15	Displacement of [125I]RTI55 from DAT in rat brain synaptosomes	17127069
Sodium-dependent dopamine transporter	IC50	=	7.2	nM	8.14	Compound was tested for the inhibition of dopamine (DA) reuptake	12213078
Sodium-dependent dopamine transporter	Ki	=	7.2	nM	8.14	Inhibition of [3H]dopamine uptake via rat dopamine receptor.	12672246
Sodium-dependent serotonin transporter	Ki	=	88.0	nM	7.06	Affinity at rat serotonin transporter using [125I]RTI-55 displacement.	12672246
Sodium-dependent noradrenaline transporter	IC50	=	93.0	nM	7.03	Compound was tested for the inhibition of norepinephrine (NE) reuptake	12213078
Norepinephrine transporter	Ki	=	93.0	nM	7.03	Inhibition of [3H]norepinephrine uptake at the rat norepinephrine transporter.	12672246
Sodium-dependent serotonin transporter	Ki	=	227.0	nM	6.64	Inhibition of [3H]5-HT uptake at the rat serotonin transporter.	12672246
Sodium-dependent serotonin transporter	Ki	=	229.0	nM	6.64	Binding affinity for serotonin transporter (SERT) using [125I]RTI-55	12213078
Sodium-dependent serotonin transporter	Ki	=	229.0	nM	6.64	Displacement of [125I]RTI55 from SERT in rat brain synaptosomes	17127069
Sodium-dependent serotonin transporter	IC50	=	277.0	nM	6.56	Compound was tested for the inhibition of serotonin (5-HT) reuptake	12213078

Literature References

PubMed	DOI	Target Context	# Activities
12213078	10.1021/jm020264r	Sodium-dependent serotonin transporter	4
12672246	10.1021/jm020419v	Sodium-dependent dopamine transporter	2
12672246	10.1021/jm020419v	Sodium-dependent serotonin transporter	2
12672246	10.1021/jm020419v	Monoamine transporters; serotonin & dopamine	2
12213078	10.1021/jm020264r	Sodium-dependent dopamine transporter	2
12213078	10.1021/jm020264r	Sodium-dependent noradrenaline transporter	2
12672246	10.1021/jm020419v	Norepinephrine transporter	1
12672246	10.1021/jm020419v	Monoamine transporters; Norepinephrine & dopamine	1
17127069	10.1016/j.bmc.2006.09.070	Sodium-dependent dopamine transporter	1
17127069	10.1016/j.bmc.2006.09.070	Sodium-dependent serotonin transporter	1
17127069	10.1016/j.bmc.2006.09.070	Unchecked	1

Data from ChEMBL 36 via Core Engine