Compound Detail

CHEMBL4636778

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CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636778
Phase	Preclinical
Structure Type	MOL
InChI Key	GVCYHQGCEQPNRF-DFNIBXOVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

434.6

MW (Da)

4.56

ALogP

HBA

HBD

26.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H32F2N2OS
MW	434.60
Aromatic Rings	2
Heavy Atoms	30
NP-Likeness	-0.80

Activity Summary

Ki 12 meas. best 8.25

IC50 1 meas. best 6.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	8.25	8.25	5.6	2
Sodium-dependent dopamine transporter CHEMBL338	Ki	7.64	7.64	23.1	2
Sodium-dependent dopamine transporter CHEMBL238	Ki	7.23	7.115	58.3	2
Unchecked CHEMBL612545	Ki	6.57	5.755	269.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.2	6.2	635.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.83	5.83	1470.0	1
D(2) dopamine receptor CHEMBL217	Ki	4.92	4.92	11900.0	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	4.83	4.83	14800.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.3333	hr	Mus musculus
T1/2	0.6667	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	5.62	nM	8.25	Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m...	31661268
Sigma non-opioid intracellular receptor 1	Ki	=	5.62	nM	8.25	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain co...	32947229
Sodium-dependent dopamine transporter	Ki	=	23.1	nM	7.64	Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i...	31661268
Sodium-dependent dopamine transporter	Ki	=	23.1	nM	7.64	Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes i...	32947229
Sodium-dependent dopamine transporter	Ki	=	58.3	nM	7.23	Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in ...	31661268
Sodium-dependent dopamine transporter	Ki	=	100.0	nM	7.0	Inhibition of human DAT transiently expressed in COS7 cells assessed as reductio...	31661268
Unchecked	Ki	=	269.0	nM	6.57	Displacement of [3H]WIN35428 from DAT Y156F mutant (unknown origin) transiently ...	31661268
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	635.0	nM	6.2	Inhibition of human ERG	31661268
D(3) dopamine receptor	Ki	=	1470.0	nM	5.83	Displacement of [3H]-N-methylspiperone from human D3 receptor expressed in HEK29...	32947229
Unchecked	Ki	=	11500.0	nM	4.94	Displacement of [3H]-Nisoxetine from NET in Sprague-Dawley rat frontal cortex me...	32947229
D(2) dopamine receptor	Ki	=	11900.0	nM	4.92	Displacement of [3H]-N-methylspiperone from human D2L receptor expressed in HEK2...	32947229
Sodium-dependent serotonin transporter	Ki	=	14800.0	nM	4.83	Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane...	31661268
Sodium-dependent serotonin transporter	Ki	=	14800.0	nM	4.83	Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane...	32947229

Literature References

PubMed	DOI	Target Context	# Activities
31661268	10.1021/acs.jmedchem.9b01188	ADMET	6
31661268	10.1021/acs.jmedchem.9b01188	Unchecked	5
31661268	10.1021/acs.jmedchem.9b01188	Sodium-dependent dopamine transporter	3
32947229	10.1016/j.ejmech.2020.112674	Unchecked	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
32947229	10.1016/j.ejmech.2020.112674	Sodium-dependent dopamine transporter	1
32947229	10.1016/j.ejmech.2020.112674	Sodium-dependent serotonin transporter	1
32947229	10.1016/j.ejmech.2020.112674	Sigma non-opioid intracellular receptor 1	1
32947229	10.1016/j.ejmech.2020.112674	D(2) dopamine receptor	1
32947229	10.1016/j.ejmech.2020.112674	D(3) dopamine receptor	1
32947229	10.1016/j.ejmech.2020.112674	D(4) dopamine receptor	1

Data from ChEMBL 36 via Core Engine