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Compound Detail

CHEMBL1710150

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O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1710150
Phase Preclinical
Structure Type MOL
InChI Key VHYMTONJMUPWNU-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.58
ALogP
7
HBA
1
HBD
73.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N3O3S2
MW 453.59
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.93

Activity Summary

IC50 6 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.07 4.952 8500.0 5
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 8500.0 nM 5.07 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 8501.0 nM 5.07 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 9900.0 nM 5.0 Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG subs... 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 10955.0 nM 4.96 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 22000.0 nM 4.66 Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate 21341673
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 39000.0 nM 4.41 Inhibition of PTP-PEST expressed in Escherichia coli BL21 using pNPP substrate 21341673

Literature References

PubMed DOI Target Context # Activities
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 22 3
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 12 1
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 7 1
21341673 10.1021/jm101202j Low molecular weight phosphotyrosine protein phosphatase 1
21341673 10.1021/jm101202j Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine