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Compound Detail

CHEMBL1981200

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COc1cccc(/C=N/NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1981200
Phase Preclinical
Structure Type MOL
InChI Key JKRZSCQGSNCRTB-GIJQJNRQSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
3.29
ALogP
7
HBA
2
HBD
114.1
PSA (Ų)
0.41
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 C17H13N3O5S
MW 371.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 7 meas. best 5.7
EC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.7 5.7 2016.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.28 4.94 5310.0 2
Unchecked
CHEMBL612545
 EC50 5.15 5.09 7101.0 3
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.88 4.84 13108.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.83 4.83 14931.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2016.0 nM 5.7 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Dual specificity protein phosphatase 3 IC50 = 5310.0 nM 5.28 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Unchecked EC50 = 7101.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 7860.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 9798.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 13108.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 14931.0 nM 4.83 PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 15696.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Dual specificity protein phosphatase 3 IC50 = 25200.0 nM 4.6 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -

Data from ChEMBL 36 via Core Engine