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Compound Detail

CHEMBL51447

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O=C1C=C(c2ccccc2)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51447
Phase Preclinical
Structure Type MOL
InChI Key YDYHFBSKZVOOSR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
2.88
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.71
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 C16H10O2
MW 234.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.68

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-cell
CHEMBL614309
 IC50 6.7 6.7 200.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.08 5.69 840.0 2
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 6.07 6.07 860.0 1
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 5.6 5.6 2490.0 1
Unchecked
CHEMBL612545
 IC50 5.08 4.88 8370.0 2
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.02 5.02 9520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-cell IC50 = 200.0 nM 6.7 In vitro inhibition of human T-cell proliferation 11356112
Receptor-type tyrosine-protein phosphatase C IC50 = 840.0 nM 6.08 In vitro inhibitory activity against recombinant human CD45 using fluorescein di... 12113814
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 860.0 nM 6.07 In vitro inhibitory activity against recombinant human protein-tyrosine phosphat... 12113814
Receptor-type tyrosine-protein phosphatase F IC50 = 2490.0 nM 5.6 In vitro inhibitory activity against recombinant human LAR using fluorescein dip... 12113814
Receptor-type tyrosine-protein phosphatase C IC50 = 5000.0 nM 5.3 In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... 11356112
Unchecked IC50 = 8370.0 nM 5.08 In vitro inhibitory activity against recombinant human PPI using fluorescein dip... 12113814
M-phase inducer phosphatase 2 IC50 = 9520.0 nM 5.02 In vitro inhibitory activity against recombinant human Cdc25B using fluorescein ... 12113814
Unchecked IC50 = 21070.0 nM 4.68 In vitro inhibitory activity against recombinant human Yop using fluorescein dip... 12113814

Literature References

PubMed DOI Target Context # Activities
12113814 10.1016/s0960-894x(02)00331-1 Unchecked 2
11356112 10.1021/jm000447i T-cell 2
12113814 10.1016/s0960-894x(02)00331-1 Tyrosine-protein phosphatase non-receptor type 1 1
12113814 10.1016/s0960-894x(02)00331-1 Receptor-type tyrosine-protein phosphatase C 1
12113814 10.1016/s0960-894x(02)00331-1 Receptor-type tyrosine-protein phosphatase F 1
12113814 10.1016/s0960-894x(02)00331-1 M-phase inducer phosphatase 2 1
11356112 10.1021/jm000447i Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine