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Compound Detail

CHEMBL1439815

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Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1439815
Phase Preclinical
Structure Type MOL
InChI Key LEPNVICBLWVZKF-AATRIKPKSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.79
ALogP
7
HBA
2
HBD
126.5
PSA (Ų)
0.53
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 C17H13N3O5S
MW 371.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.40

Activity Summary

IC50 16 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.79 5.375 1620.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.54 5.225 2920.0 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.5 5.044 3170.0 10
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.46 5.46 3430.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 5.07 5.07 8480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 1620.0 nM 5.79 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2920.0 nM 5.54 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3170.0 nM 5.5 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 3430.0 nM 5.46 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4575.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 4560.0 nM 5.34 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6190.0 nM 5.21 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 6596.0 nM 5.18 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Dual specificity protein phosphatase 6 IC50 = 8480.0 nM 5.07 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 10700.0 nM 4.97 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 3 IC50 = 11100.0 nM 4.96 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 11188.0 nM 4.95 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 12190.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 12924.69 nM 4.89 PUBCHEM_BIOASSAY: uHTS identification of small molecule inhibitors of LYP via a ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 16844.96 nM 4.77 PUBCHEM_BIOASSAY: LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 50909.0 nM 4.29 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -

Data from ChEMBL 36 via Core Engine