Compound Detail

CHEMBL5954657

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CNC[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccsc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5954657
Phase	Preclinical
Structure Type	MOL
InChI Key	OBLQTDRIHYWTHA-FZMZJTMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.2

MW (Da)

4.09

ALogP

HBA

HBD

32.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 6 meas. best 8.41

IC50 5 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	8.41	7.75	3.9	2
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.12	7.125	7.5	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.71	7.59	19.7	2
Cytochrome P450 2D6 CHEMBL289	IC50	5.85	5.63	1400.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.8	5.8	1600.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.7	4.7	20000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	Ki	=	3.9	nM	8.41	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Sodium-dependent serotonin transporter	Ki	=	7.5	nM	8.12	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-
Sodium-dependent dopamine transporter	Ki	=	19.7	nM	7.71	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent dopamine transporter	Ki	=	33.8	nM	7.47	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent noradrenaline transporter	Ki	=	80.6	nM	7.09	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Sodium-dependent serotonin transporter	Ki	=	742.0	nM	6.13	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-
Cytochrome P450 2D6	IC50	=	1400.0	nM	5.85	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1600.0	nM	5.8	Activity Assay: HERG: The pre- and post-compound hERG current was evoked by a si...	-
Cytochrome P450 2D6	IC50	=	3900.0	nM	5.41	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Cytochrome P450 3A4	IC50	=	20000.0	nM	4.7	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-
Cytochrome P450 3A4	IC50	=	20000.0	nM	4.7	Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ...	-

Data from ChEMBL 36 via Core Engine