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Compound Detail

CHEMBL1603381

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O=c1/c(=C/c2ccco2)sc2nc3cc(Br)cnc3n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1603381
Phase Preclinical
Structure Type MOL
InChI Key OJWCRZGASOCMRF-YHYXMXQVSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.2
MW (Da)
2.21
ALogP
6
HBA
0
HBD
60.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H6BrN3O2S
MW 348.18
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -2.12

Activity Summary

IC50 7 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.9 6.58 127.0 2
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.46 6.185 345.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 5.36 5.27 4400.0 2
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 4.56 4.56 27800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Dual specificity protein phosphatase 3 IC50 = 345.0 nM 6.46 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 543.0 nM 6.26 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Dual specificity protein phosphatase 3 IC50 = 1230.0 nM 5.91 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Dual specificity protein phosphatase 6 IC50 = 4400.0 nM 5.36 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
Dual specificity protein phosphatase 6 IC50 = 6583.0 nM 5.18 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 27800.0 nM 4.56 PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi... -

Data from ChEMBL 36 via Core Engine