Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL460047

ACUTISSIMALIGNAN A
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460047
Name ACUTISSIMALIGNAN A
Phase Preclinical
Structure Type MOL
InChI Key AVYGDWFATMFGNJ-CTLTWMMTSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
1.74
ALogP
11
HBA
3
HBD
142.4
PSA (Ų)
0.43
QED
2
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 C26H24O11
MW 512.47
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 1.34

Activity Summary

IC50 4 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.5 5.5 3200.0 2
OVCAR-3
CHEMBL614213
 IC50 5.32 5.32 4800.0 1
KB
CHEMBL398
 IC50 5.16 5.16 6880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3200.0 nM 5.5 Cytotoxicity against human HT-29 cells 24937209
HT-29 IC50 = 3200.0 nM 5.5 Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay 29656990
OVCAR-3 IC50 = 4800.0 nM 5.32 Cytotoxicity against human OVCAR3 cells measured after 24 to 72 hrs by SRB assay 29656990
KB IC50 = 6880.0 nM 5.16 Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass... 22119124

Literature References

PubMed DOI Target Context # Activities
18271551 10.1021/np7007347 Human immunodeficiency virus 1 3
24937209 10.1021/np5002785 DNA topoisomerase 2-alpha 2
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-231 1
18271551 10.1021/np7007347 Human immunodeficiency virus type 1 reverse transcriptase 1
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-435 1
29656990 10.1016/j.bmc.2018.03.033 OVCAR-3 1
29656990 10.1016/j.bmc.2018.03.033 HT-29 1
24937209 10.1021/np5002785 ADMET 1
24937209 10.1021/np5002785 HT-29 1
22119124 10.1016/j.ejmech.2011.11.011 DNA topoisomerase 2-alpha 1
22119124 10.1016/j.ejmech.2011.11.011 KB 1
22119124 10.1016/j.ejmech.2011.11.011 MCF7 1
22119124 10.1016/j.ejmech.2011.11.011 HCT-116 1
18271551 10.1021/np7007347 P388 1
18271551 10.1021/np7007347 KB 1
18271551 10.1021/np7007347 Col2 1
18271551 10.1021/np7007347 MCF7 1
18271551 10.1021/np7007347 Lu1 1
18271551 10.1021/np7007347 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine