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Compound Detail

CHEMBL520939

GOMISIN K3
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COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2

Basic Information

ChEMBL ID CHEMBL520939
Name GOMISIN K3
Phase Preclinical
Structure Type MOL
InChI Key FYSHYFPJBONYCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
4.47
ALogP
6
HBA
1
HBD
66.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H30O6
MW 402.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.24

Activity Summary

IC50 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
IC50 4.25 4.25 56200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 56200.0 nM 4.25 Cytotoxicity against human HL60 cells by XTT assay 16562834

Literature References

PubMed DOI Target Context # Activities
16562834 10.1021/np0503707 HL-60 2
16562834 10.1021/np0503707 Vero 1
16562834 10.1021/np0503707 LLC-PK1 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 BT-549 1
16562834 10.1021/np0503707 SK-OV-3 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
16562834 10.1021/np0503707 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine