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Compound Detail

CHEMBL3126735

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Fc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3126735
Phase Preclinical
Structure Type MOL
InChI Key IWZNOFWARONDLD-UHFFFAOYSA-N
9
Targets
23
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
6.01
ALogP
2
HBA
1
HBD
12.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F2NS
MW 397.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

Ki 22 meas. best 7.55
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.55 7.55 28.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.18 7.18 65.9 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.94 6.94 114.0 5
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.8 6.8 159.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.64 6.64 228.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.45 6.442 354.0 5
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.14 6.095 720.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 Ki 5.69 5.4875 2050.0 4
Transporter
CHEMBL6184
 Ki 5.42 5.42 3848.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 28.1 nM 7.55 Displacement of [3H]N-methylspiperone from human D4R expressed in HEK293 cell me... 27933960
D(3) dopamine receptor Ki = 65.9 nM 7.18 Displacement of [3H]N-methylspiperone from human D3R expressed in HEK293 cell me... 27933960
Sodium-dependent dopamine transporter Ki = 114.0 nM 6.94 Displacement of [3H]WIN35,428 from Sprague-Dawley rat brain DAT after 120 mins b... 24494745
Sodium-dependent dopamine transporter Ki = 116.0 nM 6.94 Displacement of [3H]WIN35,428 from DAT in Sprague-Dawley rat brain membranes inc... 27933960
Sodium-dependent dopamine transporter Ki = 116.0 nM 6.94 Dopamine Transporter Binding Assay: Brains from male Sprague-Dawley rats weighin... -
Sodium-dependent dopamine transporter Ki = 116.0 nM 6.94 Binding Assay: Dopamine Transporter Binding Assay. Brains from male Sprague-Dawl... -
Sodium-dependent dopamine transporter Ki = 116.0 nM 6.94 Dopamine Transporter Binding Assay: Dopamine Transporter Binding Assay. Brains f... -
Sigma non-opioid intracellular receptor 1 Ki = 159.0 nM 6.8 Displacement of [3H](+)-pentazocine from sigma1 receptor in whole-guinea pig bra... 27933960
D(2) dopamine receptor Ki = 228.0 nM 6.64 Displacement of [3H]N-methylspiperone from human D2R expressed in HEK293 cell me... 27933960
Sodium-dependent serotonin transporter Ki = 354.0 nM 6.45 Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins ... 24494745
Sodium-dependent serotonin transporter Ki = 360.0 nM 6.44 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain stem membra... 27933960
Sodium-dependent serotonin transporter Ki = 360.0 nM 6.44 Serotonin Transporter Binding Assay: Serotonin Transporter Binding Assay. Brains... -
Sodium-dependent serotonin transporter Ki = 360.0 nM 6.44 Binding Assay: Serotonin Transporter Binding Assay. Brains from male Sprague-Daw... -
Sodium-dependent serotonin transporter Ki = 360.0 nM 6.44 Serotonin Transporter Binding Assay: Brains from male Sprague-Dawley rats weighi... -
Sodium-dependent dopamine transporter Ki = 720.0 nM 6.14 Displacement of [3H]WIN35,428 from wild type human DAT expressed in COS7 cell me... 27933960
Sodium-dependent dopamine transporter Ki = 890.0 nM 6.05 Inhibition of DAT (unknown origin) expressed in COS7 cells assessed as reduction... 27933960
D(2) dopamine receptor IC50 = 2000.0 nM 5.7 Antagonist activity at DRD2 (unknown origin) expressed in HEK293T cells transfec... 27933960
Unchecked Ki = 2050.0 nM 5.69 Displacement of [3H]WIN35,428 from human DAT Y156F mutant expressed in COS7 cell... 27933960
Unchecked Ki = 3850.0 nM 5.42 Displacement of [3H]nisoxetine from Sprague-Dawley rat brain NET after 180 mins ... 24494745
Unchecked Ki = 3848.0 nM 5.42 Displacement of [3H]nisoxetine from NET in Sprague-Dawley rat frontal cortex mem... 27933960

Literature References

PubMed DOI Target Context # Activities
27933960 10.1021/acs.jmedchem.6b01373 Unchecked 6
27933960 10.1021/acs.jmedchem.6b01373 Sodium-dependent dopamine transporter 3
27933960 10.1021/acs.jmedchem.6b01373 D(2) dopamine receptor 2
27933960 10.1021/acs.jmedchem.6b01373 NON-PROTEIN TARGET 2
24494745 10.1021/jm401754x Unchecked 1
24494745 10.1021/jm401754x Sodium-dependent serotonin transporter 1
24494745 10.1021/jm401754x Sodium-dependent dopamine transporter 1
27933960 10.1021/acs.jmedchem.6b01373 Sodium-dependent serotonin transporter 1
27933960 10.1021/acs.jmedchem.6b01373 D(3) dopamine receptor 1
27933960 10.1021/acs.jmedchem.6b01373 D(4) dopamine receptor 1
27933960 10.1021/acs.jmedchem.6b01373 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine