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Compound Detail

CHEMBL450003

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COc1cc(/C=C/C(=O)O)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450003
Phase Preclinical
Structure Type MOL
InChI Key NGBVBJQUJJKRGF-NSCUHMNNSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.1
MW (Da)
2.26
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.83
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 C10H9BrO4
MW 273.08
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.68

Literature References

PubMed DOI Target Context # Activities
19058883 10.1016/j.ejmech.2008.10.027 No relevant target 3
18952420 10.1016/j.bmcl.2008.10.046 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine