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Compound Detail

CHEMBL5281189

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COc1cc(OC(C)=O)c2c(c1)C1(C=C(OC(C)=O)C(=O)C=C1C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281189
Phase Preclinical
Structure Type MOL
InChI Key YNZIZOIKJNJMKU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.3
MW (Da)
1.96
ALogP
8
HBA
0
HBD
105.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O8
MW 372.33
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.24

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase alpha catalytic subunit
CHEMBL1828
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase alpha catalytic subunit IC50 = 680.0 nM 6.17 Inhibition of DNA polymerase alpha (unknown origin) 32698113

Literature References

PubMed DOI Target Context # Activities
32698113 10.1016/j.ejmech.2020.112577 DNA polymerase alpha catalytic subunit 1

Data from ChEMBL 36 via Core Engine