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Compound Detail

CHEMBL2357282

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COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OC)cc3C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2357282
Phase Preclinical
Structure Type MOL
InChI Key YOAUKNYXWBTMMF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.38
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4
MW 355.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.57

Activity Summary

IC50 2 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.06 4.06 86600.0 1
MGC-803
CHEMBL3706566
 IC50 4.03 4.03 94300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 86600.0 nM 4.06 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
MGC-803 IC50 = 94300.0 nM 4.03 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 35286954

Literature References

PubMed DOI Target Context # Activities
35286954 10.1016/j.bmc.2022.116705 MGC-803 1
35286954 10.1016/j.bmc.2022.116705 HGC-27 1
35286954 10.1016/j.bmc.2022.116705 GES1 1

Data from ChEMBL 36 via Core Engine