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Compound Detail

CHEMBL3393146

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C=CCOC(=O)/C(C#N)=C/c1ccc(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393146
Phase Preclinical
Structure Type MOL
InChI Key IDIQQPLBINKKEN-UXBLZVDNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

308.1
MW (Da)
2.79
ALogP
4
HBA
1
HBD
70.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10BrNO3
MW 308.13
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
 IC50 4.32 4.32 47800.0 1
Protein tyrosine phosphatase type IVA 1
CHEMBL1075169
 IC50 4.15 4.15 70100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 47800.0 nM 4.32 Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substr... 25159123
Protein tyrosine phosphatase type IVA 1 IC50 = 70100.0 nM 4.15 Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substr... 25159123

Literature References

PubMed DOI Target Context # Activities
25159123 10.1016/j.ejmech.2014.08.060 HEK293 4
25159123 10.1016/j.ejmech.2014.08.060 Unchecked 3
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 3 1
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 2 1
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 1 1
25159123 10.1016/j.ejmech.2014.08.060 No relevant target 1

Data from ChEMBL 36 via Core Engine