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Compound Detail

CHEMBL1159658

GOMISIN A
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COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159658
Name GOMISIN A
Phase Preclinical
Structure Type MOL
InChI Key ZWRRJEICIPUPHZ-DAOPMYJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.60
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.82
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 C23H28O7
MW 416.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.77

Activity Summary

IC50 2 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.08 4.08 84100.0 1
SNU-638
CHEMBL614935
 IC50 4.04 4.04 90500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 84100.0 nM 4.08 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 18063366
SNU-638 IC50 = 90500.0 nM 4.04 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 18063366

Literature References

PubMed DOI Target Context # Activities
17129588 10.1016/j.lfs.2006.11.002 Multidrug resistance-associated protein 1 6
12350139 10.1021/np0105127 Unchecked 4
16562834 10.1021/np0503707 HL-60 2
16562834 10.1021/np0503707 Vero 1
25302569 10.1021/np500521v Unchecked 1
20236826 10.1016/j.bmc.2009.10.031 Prostaglandin G/H synthase 2 1
16562834 10.1021/np0503707 Prostaglandin G/H synthase 2 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
16562834 10.1021/np0503707 SK-OV-3 1
16562834 10.1021/np0503707 BT-549 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 LLC-PK1 1
18063366 10.1016/j.bmcl.2007.11.082 MDA-MB-231 1
12350139 10.1021/np0105127 Raji 1
18063366 10.1016/j.bmcl.2007.11.082 A549 1
18063366 10.1016/j.bmcl.2007.11.082 K562 1
18063366 10.1016/j.bmcl.2007.11.082 HCT-15 1
18063366 10.1016/j.bmcl.2007.11.082 T47D 1
18063366 10.1016/j.bmcl.2007.11.082 SNU-638 1

Data from ChEMBL 36 via Core Engine