Compound Detail

CHEMBL1830888

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O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1830888
Phase	Preclinical
Structure Type	MOL
InChI Key	GRFGQBNGPFNYCF-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.4

MW (Da)

2.55

ALogP

HBA

HBD

61.9

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	IC50	6.84	6.77	143.0	2
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.69	5.69	2040.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.38	5.38	4128.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	IC50	=	143.0	nM	6.84	Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells	21916421
Sodium-dependent noradrenaline transporter	IC50	=	199.0	nM	6.7	Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of n...	21916421
Sodium-dependent dopamine transporter	IC50	=	2040.0	nM	5.69	Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells	21916421
Sodium-dependent serotonin transporter	IC50	=	4128.0	nM	5.38	Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake	21916421

PubMed	DOI	Target Context	# Activities
21916421	10.1021/jm200733r	Sodium-dependent noradrenaline transporter	2
21916421	10.1021/jm200733r	Sodium-dependent serotonin transporter	1
21916421	10.1021/jm200733r	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine