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Compound Detail

CHEMBL1882430

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

Basic Information

ChEMBL ID CHEMBL1882430
Phase Preclinical
Structure Type MOL
InChI Key MJTZAHHYEVPIDG-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.24
ALogP
7
HBA
1
HBD
73.1
PSA (Ų)
0.60
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 C16H11FN4O2S
MW 342.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -2.34

Activity Summary

IC50 7 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.43 5.43 3700.0 2
Receptor-type tyrosine-protein phosphatase R
CHEMBL3425390
 IC50 4.89 4.89 13000.0 1
Dual specificity protein phosphatase 22
CHEMBL3924
 IC50 4.58 4.58 26000.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.42 4.42 38000.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.31 4.31 49000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 3710.0 nM 5.43 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Dual specificity protein phosphatase 3 IC50 = 3700.0 nM 5.43 Inhibition of recombinant VHR (unknown origin) using OMFP as substrate after 1 h... 25921264
Receptor-type tyrosine-protein phosphatase R IC50 = 13000.0 nM 4.89 Inhibition of recombinant PTP-SL (unknown origin) using OMFP as substrate after ... 25921264
Dual specificity protein phosphatase 22 IC50 = 26000.0 nM 4.58 Inhibition of recombinant VHX (unknown origin) using OMFP as substrate after 1 h... 25921264
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 38000.0 nM 4.42 Inhibition of recombinant HePTP (unknown origin) using OMFP as substrate after 1... 25921264
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 49000.0 nM 4.31 Inhibition of recombinant LYP (unknown origin) using OMFP as substrate after 1 h... 25921264
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 55000.0 nM 4.26 Inhibition of recombinant TCPTP (unknown origin) using OMFP as substrate after 1... 25921264

Literature References

PubMed DOI Target Context # Activities
25921264 10.1016/j.bmc.2015.03.075 Dual specificity protein phosphatase 6 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 1 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 5 1
25921264 10.1016/j.bmc.2015.03.075 Receptor-type tyrosine-protein phosphatase F 1
25921264 10.1016/j.bmc.2015.03.075 Receptor-type tyrosine-protein phosphatase C 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 2 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 22 1
25921264 10.1016/j.bmc.2015.03.075 Tyrosine-protein phosphatase non-receptor type 7 1
25921264 10.1016/j.bmc.2015.03.075 Dual specificity protein phosphatase 22 1
25921264 10.1016/j.bmc.2015.03.075 Receptor-type tyrosine-protein phosphatase R 1
25921264 10.1016/j.bmc.2015.03.075 Dual specificity protein phosphatase 3 1

Data from ChEMBL 36 via Core Engine