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Compound Detail

CHEMBL1608654

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Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1608654
Phase Preclinical
Structure Type MOL
InChI Key JFRYLPFKWKOMBZ-ODLFYWEKSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.03
ALogP
6
HBA
1
HBD
84.8
PSA (Ų)
0.48
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 C23H16N2O4S
MW 416.46
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.17 5.705 680.0 2
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 6.09 5.855 805.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.86 4.835 13800.0 2
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 4.06 4.06 87100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 680.0 nM 6.17 PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of red... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 805.0 nM 6.09 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 2400.0 nM 5.62 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Dual specificity protein phosphatase 3 IC50 = 5820.0 nM 5.24 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies.... -
Dual specificity protein phosphatase 6 IC50 = 13800.0 nM 4.86 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
Dual specificity protein phosphatase 6 IC50 = 15578.0 nM 4.81 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 87100.0 nM 4.06 PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confi... -

Data from ChEMBL 36 via Core Engine