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Compound Detail

CHEMBL5412968

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Oc1cc(O)cc(/C=C/c2cc(-c3cccc(O)c3)ccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412968
Phase Preclinical
Structure Type MOL
InChI Key YZMSGTAAJTUBNJ-SNAWJCMRSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

320.3
MW (Da)
4.35
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16O4
MW 320.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.69

Activity Summary

IC50 2 meas. best 4.54
Kd 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase pellino homolog 1
CHEMBL6066217
 Kd 5.09 5.09 8200.0 1
HepG2
CHEMBL395
 IC50 4.54 4.54 29100.0 1
MDA-MB-231
CHEMBL400
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase pellino homolog 1 Kd = 8200.0 nM 5.09 Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia c... 38150964
HepG2 IC50 = 29100.0 nM 4.54 Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... 36063665
MDA-MB-231 IC50 = 31200.0 nM 4.51 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 36063665

Literature References

PubMed DOI Target Context # Activities
38150964 10.1016/j.ejmech.2023.116060 MDA-MB-231 8
38150964 10.1016/j.ejmech.2023.116060 Unchecked 7
38150964 10.1016/j.ejmech.2023.116060 ADMET 5
36063665 10.1016/j.ejmech.2022.114706 DNA topoisomerase 2-alpha 2
38150964 10.1016/j.ejmech.2023.116060 E3 ubiquitin-protein ligase pellino homolog 1 2
38150964 10.1016/j.ejmech.2023.116060 MDA-MB-468 2
36063665 10.1016/j.ejmech.2022.114706 MDA-MB-231 1
36063665 10.1016/j.ejmech.2022.114706 HepG2 1

Data from ChEMBL 36 via Core Engine