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Compound Detail

CHEMBL1408579

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S=C(NCCc1ccccc1)Nc1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1408579
Phase Preclinical
Structure Type MOL
InChI Key GGZKBXVGDIISFQ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
4.52
ALogP
1
HBA
2
HBD
24.1
PSA (Ų)
0.81
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 C15H14Cl2N2S
MW 325.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.53

Activity Summary

IC50 10 meas. best 7.46
EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 7.46 6.905 34.5 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.47 5.972 342.0 5
Trace amine-associated receptor 1
CHEMBL5857
 EC50 6.25 6.25 565.0 1
Trace amine-associated receptor 1
CHEMBL5857
 IC50 5.39 5.39 4113.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.24 5.24 5760.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 34.5 nM 7.46 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 342.0 nM 6.47 PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. ... -
Dual specificity protein phosphatase 3 IC50 = 347.0 nM 6.46 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 447.0 nM 6.35 PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluoresce... -
Trace amine-associated receptor 1 EC50 = 565.02 nM 6.25 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -
Dual specificity protein phosphatase 3 IC50 = 1120.0 nM 5.95 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 2440.0 nM 5.61 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Trace amine-associated receptor 1 IC50 = 4113.0 nM 5.39 PubChem BioAssay. Counterscreen for agonists of the human trace amine associated... -
Dual specificity protein phosphatase 3 IC50 = 4310.0 nM 5.37 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 5760.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine