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Compound Detail

CHEMBL3798555

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CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798555
Phase Preclinical
Structure Type MOL
InChI Key PMFOXZVNMQLVKT-LFIBNONCSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.66
ALogP
6
HBA
2
HBD
107.7
PSA (Ų)
0.76
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 C19H20N2O5S
MW 388.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 4 meas. best 6.28
Ki 4 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-nucleotidase
CHEMBL1075214
 Ki 7.58 7.58 26.0 1
5'-nucleotidase
CHEMBL5957
 Ki 7.28 7.28 53.0 1
Intestinal-type alkaline phosphatase
CHEMBL5695
 Ki 6.66 6.66 220.0 1
Intestinal-type alkaline phosphatase
CHEMBL5695
 IC50 6.28 6.28 527.0 1
5'-nucleotidase
CHEMBL1075214
 IC50 6.27 6.27 540.0 1
5'-nucleotidase
CHEMBL5957
 IC50 5.93 5.93 1170.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 Ki 4.7 4.7 20090.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL2406894
 IC50 4.33 4.33 47060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-nucleotidase Ki = 26.0 nM 7.58 Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated fo... 27054295
5'-nucleotidase Ki = 53.0 nM 7.28 Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated ... 27054295
Intestinal-type alkaline phosphatase Ki = 220.0 nM 6.66 Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins ... 27054295
Intestinal-type alkaline phosphatase IC50 = 527.0 nM 6.28 Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins ... 27054295
5'-nucleotidase IC50 = 540.0 nM 6.27 Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated fo... 27054295
5'-nucleotidase IC50 = 1170.0 nM 5.93 Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated ... 27054295
Alkaline phosphatase, tissue-nonspecific isozyme Ki = 20090.0 nM 4.7 Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3... 27054295
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 47060.0 nM 4.33 Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3... 27054295

Literature References

PubMed DOI Target Context # Activities
27054295 10.1016/j.ejmech.2016.02.073 5'-nucleotidase 4
27054295 10.1016/j.ejmech.2016.02.073 Alkaline phosphatase, tissue-nonspecific isozyme 2
27054295 10.1016/j.ejmech.2016.02.073 Intestinal-type alkaline phosphatase 2
27054295 10.1016/j.ejmech.2016.02.073 Unchecked 1

Data from ChEMBL 36 via Core Engine