Compound Detail

CHEMBL5834655

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CNCC(CCc1ccccc1)[C@@H](O)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5834655
Phase	Preclinical
Structure Type	MOL
InChI Key	MOEHGFZIHNMYIW-ZVAWYAOSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

269.4

MW (Da)

3.19

ALogP

HBA

HBD

32.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 6 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	8.64	7.99	2.3	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.01	6.965	96.7	2
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.6	6.35	252.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent noradrenaline transporter	Ki	=	2.3	nM	8.64	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Sodium-dependent noradrenaline transporter	Ki	=	45.7	nM	7.34	Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ...	-
Sodium-dependent dopamine transporter	Ki	=	96.7	nM	7.01	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent dopamine transporter	Ki	=	121.0	nM	6.92	Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ...	-
Sodium-dependent serotonin transporter	Ki	=	252.0	nM	6.6	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-
Sodium-dependent serotonin transporter	Ki	=	800.0	nM	6.1	Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of...	-

Data from ChEMBL 36 via Core Engine