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Compound Detail

CHEMBL3393152

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

Basic Information

ChEMBL ID CHEMBL3393152
Phase Preclinical
Structure Type MOL
InChI Key VUQRSPUHSQPQJB-XBXARRHUSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

282.1
MW (Da)
2.23
ALogP
4
HBA
1
HBD
70.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8BrNO3
MW 282.09
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.12

Literature References

PubMed DOI Target Context # Activities
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 3 2
25159123 10.1016/j.ejmech.2014.08.060 ADMET 2
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

Data from ChEMBL 36 via Core Engine