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Compound Detail

CHEMBL1349451

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COc1ccc(-c2nnc(Nc3nc4c(OC)cccc4s3)o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1349451
Phase Preclinical
Structure Type MOL
InChI Key FBCSWQRNKAYAGY-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.11
ALogP
8
HBA
1
HBD
82.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O3S
MW 354.39
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.92

Activity Summary

IC50 8 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.75 5.5867 1780.0 3
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.22 5.22 6080.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.04 5.04 9064.0 1
Eukaryotic translation initiation factor 4H
CHEMBL1293274
 IC50 4.9 4.9 12545.0 1
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17126.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: Dose Response Confirmation of compounds that inhibit VHR1 in F... -
Dual specificity protein phosphatase 3 IC50 = 2680.0 nM 5.57 Inhibition of recombinant VHR (unknown origin) using OMFP as substrate after 1 h... 25921264
Dual specificity protein phosphatase 3 IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 6080.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of compounds that inhibit HePTP. (C... -
Protein-tyrosine kinase 2-beta IC50 = 9064.0 nM 5.04 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
Eukaryotic translation initiation factor 4H IC50 = 12545.0 nM 4.9 PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of... -
Unchecked IC50 = 17126.0 nM 4.77 PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... -

Literature References

PubMed DOI Target Context # Activities
25921264 10.1016/j.bmc.2015.03.075 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine