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Compound Detail

CHEMBL464119

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COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464119
Phase Preclinical
Structure Type MOL
InChI Key KJCDBAVVDILRMP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.98
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26O6
MW 410.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 2.35

Activity Summary

IC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxidized purine nucleoside triphosphate hydrolase
CHEMBL3708265
 IC50 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxidized purine nucleoside triphosphate hydrolase IC50 = 52.0 nM 7.28 Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unkn... 30771603

Literature References

PubMed DOI Target Context # Activities
36940608 10.1016/j.bmc.2023.117232 Staphylococcus aureus 5
9213587 10.1021/np970165u Drechslera 4
9213587 10.1021/np970165u Fusarium oxysporum f. sp. vasinfectum 4
9213587 10.1021/np970165u Alternaria alternata 4
32795625 10.1016/j.bmcl.2020.127494 Pseudomonas aeruginosa 4
32795625 10.1016/j.bmcl.2020.127494 Staphylococcus aureus 4
32795625 10.1016/j.bmcl.2020.127494 Enterococcus faecalis 2
30771603 10.1016/j.ejmech.2019.02.011 Oxidized purine nucleoside triphosphate hydrolase 2
24717154 10.1016/j.bmcl.2014.03.047 ASPC1 1
24717154 10.1016/j.bmcl.2014.03.047 MDA-MB-231 1
24717154 10.1016/j.bmcl.2014.03.047 NON-PROTEIN TARGET 1
30978023 10.1021/acs.jnatprod.9b00046 HeLa S3 1
30978023 10.1021/acs.jnatprod.9b00046 KB 1
30978023 10.1021/acs.jnatprod.9b00046 HepG2 1
36940608 10.1016/j.bmc.2023.117232 Salmonella enteritidis 1
30978023 10.1021/acs.jnatprod.9b00046 HT-29 1
24717154 10.1016/j.bmcl.2014.03.047 SW-620 1
24717154 10.1016/j.bmcl.2014.03.047 NCI-H460 1
19839614 10.1021/np900517h Nuclear factor NF-kappa-B p105 subunit 1
19839614 10.1021/np900517h Transcription factor p65 1

Data from ChEMBL 36 via Core Engine