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Compound Detail

CHEMBL5272459

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O=c1c(OCCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5272459
Phase Preclinical
Structure Type MOL
InChI Key BQPYWEBQTWYRLD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
2.04
ALogP
8
HBA
5
HBD
140.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O8
MW 360.32
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.45

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.25 5.25 5600.0 1
DNA polymerase eta
CHEMBL5542
 IC50 4.83 4.83 14700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.5 hr Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 1.5 hr Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 5600.0 nM 5.25 Inhibition of SARS-CoV-2 RdRp using ATP substrate preincubated with compound for... 36716583
DNA polymerase eta IC50 = 14700.0 nM 4.83 Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residue... 36621139

Literature References

PubMed DOI Target Context # Activities
36621139 10.1016/j.ejmech.2022.115044 OVCAR-3 8
36621139 10.1016/j.ejmech.2022.115044 A549 7
36621139 10.1016/j.ejmech.2022.115044 A-375 7
36621139 10.1016/j.ejmech.2022.115044 Unchecked 5
36716583 10.1016/j.bmc.2023.117179 ADMET 2
36621139 10.1016/j.ejmech.2022.115044 ADMET 2
36621139 10.1016/j.ejmech.2022.115044 HEK293 2
36716583 10.1016/j.bmc.2023.117179 Replicase polyprotein 1ab 1
36716583 10.1016/j.bmc.2023.117179 No relevant target 1
36716583 10.1016/j.bmc.2023.117179 HEK293 1
36621139 10.1016/j.ejmech.2022.115044 DNA polymerase eta 1
36621139 10.1016/j.ejmech.2022.115044 No relevant target 1

Data from ChEMBL 36 via Core Engine