Compound Detail

CHEMBL5831041

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CNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1cccc(SC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5831041
Phase	Preclinical
Structure Type	MOL
InChI Key	YDSDFUFLGLKXSJ-YOEHRIQHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.3

MW (Da)

4.75

ALogP

HBA

HBD

32.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 6 meas. best 7.43

IC50 5 meas. best 6.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	7.43	7.005	37.1	2
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.42	6.8	38.4	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.39	7.22	40.3	2
Cytochrome P450 2D6 CHEMBL289	IC50	6.54	6.08	290.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.66	5.66	2200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.16	5.105	6900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	Ki	=	37.1	nM	7.43	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Sodium-dependent serotonin transporter	Ki	=	38.4	nM	7.42	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-
Sodium-dependent dopamine transporter	Ki	=	40.3	nM	7.39	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent dopamine transporter	Ki	=	88.5	nM	7.05	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent noradrenaline transporter	Ki	=	262.0	nM	6.58	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Cytochrome P450 2D6	IC50	=	290.0	nM	6.54	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Sodium-dependent serotonin transporter	Ki	=	662.0	nM	6.18	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2200.0	nM	5.66	Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si...	-
Cytochrome P450 2D6	IC50	=	2400.0	nM	5.62	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Cytochrome P450 3A4	IC50	=	6900.0	nM	5.16	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Cytochrome P450 3A4	IC50	=	9000.0	nM	5.05	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-

Data from ChEMBL 36 via Core Engine