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Compound Detail

CHEMBL251864

GOMISIN J
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COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)C[C@H](C)[C@H](C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251864
Name GOMISIN J
Phase Preclinical
Structure Type MOL
InChI Key PICOUNAPKDEPCA-TXEJJXNPSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.17
ALogP
6
HBA
2
HBD
77.4
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 C22H28O6
MW 388.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 4.63
EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.41 5.41 3900.0 1
H9
CHEMBL614806
 IC50 4.63 4.63 23200.0 1
HL-60
CHEMBL383
 IC50 4.26 4.26 54800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 3900.0 nM 5.41 Antiviral activity against HIV1 3B in H9 cells after 4 days by p24-antigen ELISA 17190445
H9 IC50 = 23200.0 nM 4.63 Cytotoxicity against human H9 cells after 4 days 17190445
HL-60 IC50 = 54800.0 nM 4.26 Cytotoxicity against human HL60 cells by XTT assay 16562834

Literature References

PubMed DOI Target Context # Activities
25302569 10.1021/np500521v Unchecked 8
23237974 10.1016/j.ejmech.2012.11.003 NON-PROTEIN TARGET 2
25302569 10.1021/np500521v NON-PROTEIN TARGET 2
16562834 10.1021/np0503707 HL-60 2
17190445 10.1021/np060239e ADMET 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
16562834 10.1021/np0503707 SK-OV-3 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 LLC-PK1 1
16562834 10.1021/np0503707 Vero 1
18063366 10.1016/j.bmcl.2007.11.082 MDA-MB-231 1
17190445 10.1021/np060239e H9 1
17190445 10.1021/np060239e Human immunodeficiency virus 1 1
9834179 10.1021/np980136z Human immunodeficiency virus 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