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Compound Detail

CHEMBL260980

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COc1cc(O)c2c(=O)oc3c(c2c1)C(C)CC3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260980
Phase Preclinical
Structure Type MOL
InChI Key WCUQVKQCPDVPRC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
2.20
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H12O5
MW 260.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.46

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase beta
CHEMBL4343
 IC50 4.92 4.92 11900.0 1
DNA polymerase kappa
CHEMBL5365
 IC50 4.22 4.22 59800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase beta IC50 = 11900.0 nM 4.92 Inhibition of rat DNA polymerase beta 18178092
DNA polymerase kappa IC50 = 59800.0 nM 4.22 Inhibition of human DNA polymerase kappa 18178092

Literature References

PubMed DOI Target Context # Activities
18178092 10.1016/j.bmc.2007.12.044 Unchecked 12
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase beta 1
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase kappa 1
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase delta catalytic subunit 1
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase lambda 1
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase eta 1
18178092 10.1016/j.bmc.2007.12.044 DNA polymerase iota 1
18178092 10.1016/j.bmc.2007.12.044 Human immunodeficiency virus type 1 reverse transcriptase 1
18178092 10.1016/j.bmc.2007.12.044 Telomerase reverse transcriptase 1
18178092 10.1016/j.bmc.2007.12.044 Inosine-5'-monophosphate dehydrogenase 2 1
18178092 10.1016/j.bmc.2007.12.044 DNA topoisomerase 1 1
18178092 10.1016/j.bmc.2007.12.044 Polynucleotide kinase 1
18178092 10.1016/j.bmc.2007.12.044 Deoxyribonuclease-1 1

Data from ChEMBL 36 via Core Engine