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Compound Detail

CHEMBL5411458

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Cc1cc2c(cc1O)c(=O)oc1cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411458
Phase Preclinical
Structure Type MOL
InChI Key RLXHEPBPULJNSX-DUXPYHPUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
3.50
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14O7
MW 378.34
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 1.22

Activity Summary

IC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-nucleotidase
CHEMBL5957
 IC50 4.46 4.46 35070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-nucleotidase IC50 = 35070.0 nM 4.46 Inhibition of human recombinant CD73 36599229

Literature References

PubMed DOI Target Context # Activities
36599229 10.1016/j.ejmech.2022.115052 5'-nucleotidase 1

Data from ChEMBL 36 via Core Engine