Compound Detail

CHEMBL4639814

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C[C@@H]1CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@H](C)N1CC(O)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4639814
Phase	Preclinical
Structure Type	MOL
InChI Key	JEQFZUJUYZOZAL-PJTSRXMTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

526.7

MW (Da)

4.80

ALogP

HBA

HBD

49.8

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.42

IC50 1 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent dopamine transporter CHEMBL238	Ki	8.42	8.19	3.8	2
Sodium-dependent dopamine transporter CHEMBL338	Ki	8.17	8.17	6.8	1
Unchecked CHEMBL612545	Ki	7.72	7.72	19.1	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.12	7.12	75.4	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	7.04	7.04	91.5	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	5.59	5.59	2570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent dopamine transporter	Ki	=	3.83	nM	8.42	Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in ...	31661268
Sodium-dependent dopamine transporter	Ki	=	6.78	nM	8.17	Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i...	31661268
Sodium-dependent dopamine transporter	Ki	=	11.1	nM	7.96	Inhibition of human DAT transiently expressed in COS7 cells assessed as reductio...	31661268
Unchecked	Ki	=	19.1	nM	7.72	Displacement of [3H]WIN35428 from DAT Y156F mutant (unknown origin) transiently ...	31661268
Sigma non-opioid intracellular receptor 1	Ki	=	75.4	nM	7.12	Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m...	31661268
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	91.5	nM	7.04	Inhibition of human ERG	31661268
Sodium-dependent serotonin transporter	Ki	=	2570.0	nM	5.59	Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane...	31661268

PubMed	DOI	Target Context	# Activities
31661268	10.1021/acs.jmedchem.9b01188	Unchecked	4
31661268	10.1021/acs.jmedchem.9b01188	Sodium-dependent dopamine transporter	3
31661268	10.1021/acs.jmedchem.9b01188	Sodium-dependent serotonin transporter	1
31661268	10.1021/acs.jmedchem.9b01188	Sigma non-opioid intracellular receptor 1	1
31661268	10.1021/acs.jmedchem.9b01188	Voltage-gated inwardly rectifying potassium channel KCNH2	1
31661268	10.1021/acs.jmedchem.9b01188	ADMET	1

Data from ChEMBL 36 via Core Engine