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Compound Detail

CHEMBL1578670

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O=S(=O)(O)c1cccc2c(N=Nc3ccc(O)c4ncccc34)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1578670
Phase Preclinical
Structure Type MOL
InChI Key CWPNTHMHJUMFNM-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
4.76
ALogP
6
HBA
2
HBD
112.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N3O4S
MW 379.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.64

Activity Summary

IC50 5 meas. best 5.77
EC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.77 5.705 1700.0 2
HEK293
CHEMBL614818
 EC50 5.26 5.26 5525.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 5.05 4.905 8801.0 2
Beta-galactosidase
CHEMBL1293264
 IC50 4.33 4.33 46300.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.24 4.24 57000.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.15 4.15 71500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Dual specificity protein phosphatase 3 IC50 = 2280.0 nM 5.64 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
HEK293 EC50 = 5525.0 nM 5.26 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -
Insulin-degrading enzyme EC50 = 8801.0 nM 5.05 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Insulin-degrading enzyme EC50 = 17262.0 nM 4.76 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -
Beta-galactosidase IC50 = 46300.0 nM 4.33 PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzym... -
C-C chemokine receptor type 6 IC50 = 57000.0 nM 4.24 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Dual specificity protein phosphatase 6 IC50 = 71500.0 nM 4.15 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine