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Compound Detail

CHEMBL599616

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O=C(O)COc1ccc(Br)cc1/C=C1\CC/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599616
Phase Preclinical
Structure Type MOL
InChI Key UXDTXNQAUDAVRJ-FNCQTZNRSA-N

Known Names

ZINC 02750651
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

566.2
MW (Da)
4.97
ALogP
5
HBA
2
HBD
110.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18Br2O7
MW 566.20
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Genome polyprotein
CHEMBL3308998
 IC50 5.55 5.13 2810.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Genome polyprotein IC50 = 2810.0 nM 5.55 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site 20108931
Genome polyprotein IC50 = 19500.0 nM 4.71 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % ... 20108931

Literature References

PubMed DOI Target Context # Activities
20108931 10.1021/jm900776m Genome polyprotein 2
20108931 10.1021/jm900776m dengue virus type 2 1
20108931 10.1021/jm900776m A549 1

Data from ChEMBL 36 via Core Engine