Compound Detail

CHEMBL226933

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COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL226933
Phase	Preclinical
Structure Type	MOL
InChI Key	LAVPLSGMUSPWHO-BQUSRXHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.6

MW (Da)

5.86

ALogP

HBA

HBD

25.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.82

Ki 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL338	IC50	7.82	7.82	15.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.28	7.28	53.0	1
Sodium-dependent dopamine transporter CHEMBL238	IC50	6.65	6.65	226.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	5.74	5.74	1810.0	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.44	5.44	3630.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.43	5.43	3670.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	IC50	=	15.0	nM	7.82	Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain	17602602
Sodium-dependent dopamine transporter	Ki	=	53.0	nM	7.28	Displacement of [125I]RTI-55 from human DAT expressed in HEK cells after 90 mins	17602602
Sodium-dependent dopamine transporter	IC50	=	226.0	nM	6.65	Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake	17602602
Sodium-dependent noradrenaline transporter	IC50	=	1810.0	nM	5.74	Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake	17602602
Sodium-dependent noradrenaline transporter	Ki	=	3630.0	nM	5.44	Displacement of [125I]RTI-55 from human NET expressed in HEK cells after 90 mins	17602602
Sodium-dependent serotonin transporter	Ki	=	3670.0	nM	5.43	Displacement of [125I]RTI-55 from human SERT expressed in HEK cells after 90 min...	17602602
Sodium-dependent serotonin transporter	IC50	=	6800.0	nM	5.17	Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake	17602602

PubMed	DOI	Target Context	# Activities
17602602	10.1021/jm0703035	Sodium-dependent dopamine transporter	3
17602602	10.1021/jm0703035	Sodium-dependent serotonin transporter	3
17602602	10.1021/jm0703035	Sodium-dependent noradrenaline transporter	2
17602602	10.1021/jm0703035	Norepinephrine transporter	1

Data from ChEMBL 36 via Core Engine