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Compound Detail

CHEMBL193309

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CCSc1ccc(CC(C)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193309
Phase Preclinical
Structure Type MOL
InChI Key WOBAXWXQKSIHCH-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

195.3
MW (Da)
2.69
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17NS
MW 195.33
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.93

Activity Summary

EC50 5 meas. best 6.0
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.0 7.0 100.0 1
SH-SY5Y
CHEMBL614910
 EC50 6.0 5.095 1000.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.85 5.85 1403.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 EC50 4.85 4.745 14125.4 2
HEK293
CHEMBL614818
 EC50 4.82 4.82 15135.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 100.0 nM 7.0 Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial ... 15801832
SH-SY5Y EC50 = 1000.0 nM 6.0 Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay 19717215
Sodium-dependent serotonin transporter IC50 = 1403.0 nM 5.85 Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... 19717215
Sodium-dependent serotonin transporter EC50 = 14125.38 nM 4.85 Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... 19717215
HEK293 EC50 = 15135.61 nM 4.82 Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay 19717215
Sodium-dependent serotonin transporter EC50 = 22908.68 nM 4.64 Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel... 19717215
SH-SY5Y EC50 = 64565.42 nM 4.19 Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay 19717215

Literature References

PubMed DOI Target Context # Activities
19717215 10.1016/j.ejmech.2009.07.027 Sodium-dependent serotonin transporter 4
19717215 10.1016/j.ejmech.2009.07.027 SH-SY5Y 2
15801832 10.1021/jm0493109 Amine oxidase [flavin-containing] A 1
19717215 10.1016/j.ejmech.2009.07.027 HEK293 1

Data from ChEMBL 36 via Core Engine