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Compound Detail

CHEMBL1078716

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CC(N)Cc1ccc(Sc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078716
Phase Preclinical
Structure Type MOL
InChI Key FPOOXERVBCKPAG-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

243.4
MW (Da)
3.73
ALogP
2
HBA
1
HBD
26.0
PSA (Ų)
0.89
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 C15H17NS
MW 243.38
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.55

Activity Summary

EC50 8 meas. best 6.0
IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 6.0 5.44 1000.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 EC50 5.6 5.565 2511.9 2
HEK293
CHEMBL614818
 EC50 5.56 5.56 2754.2 1
Unchecked
CHEMBL612545
 EC50 4.85 4.85 14210.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 4.84 4.84 14330.0 1
HL-60
CHEMBL383
 EC50 4.71 4.71 19610.0 1
DG-75
CHEMBL2366199
 EC50 4.63 4.63 23680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 EC50 = 2511.89 nM 5.6 Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells a... 19717215
HEK293 EC50 = 2754.23 nM 5.56 Cytotoxicity against human HEK293 cells after 48 hrs by neutral red assay 19717215
Sodium-dependent serotonin transporter EC50 = 2951.21 nM 5.53 Induction of human SERT-dependent cytotoxicity in SERT expressing human DG75 cel... 19717215
SH-SY5Y EC50 = 13182.57 nM 4.88 Cytotoxicity against human SH-SY5Y cells after 48 hrs by neutral red assay 19717215
Unchecked EC50 = 14210.0 nM 4.85 Induction of apoptosis in human MUTU-I cells after 24 hrs by annexin V-propidium... 19717215
Sodium-dependent serotonin transporter IC50 = 14330.0 nM 4.84 Inhibition of [3H]5-HT reuptake at rat SERT expressed in HEK293 cells after 2 mi... 19717215
HL-60 EC50 = 19610.0 nM 4.71 Induction of apoptosis in human HL60 cells after 24 hrs by annexin V-propidium i... 19717215
DG-75 EC50 = 23680.0 nM 4.63 Induction of apoptosis in human DG75 cells after 72 hrs by annexin V-propidium i... 19717215

Literature References

PubMed DOI Target Context # Activities
19717215 10.1016/j.ejmech.2009.07.027 DG-75 5
19717215 10.1016/j.ejmech.2009.07.027 Sodium-dependent serotonin transporter 4
19717215 10.1016/j.ejmech.2009.07.027 NON-PROTEIN TARGET 3
19717215 10.1016/j.ejmech.2009.07.027 SH-SY5Y 2
19717215 10.1016/j.ejmech.2009.07.027 MCF7 2
19717215 10.1016/j.ejmech.2009.07.027 Unchecked 2
19717215 10.1016/j.ejmech.2009.07.027 HL-60 2
19717215 10.1016/j.ejmech.2009.07.027 PBMC 2
19717215 10.1016/j.ejmech.2009.07.027 HEK293 1
19717215 10.1016/j.ejmech.2009.07.027 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine