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

CHEMBL75589

OMBUINE
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
COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75589
Name OMBUINE
Phase Preclinical
Structure Type MOL
InChI Key BWORNNDZQGOKBY-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14O7
MW 330.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.28

Activity Summary

IC50 17 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.83 5.83 1490.0 1
RAW264.7
CHEMBL612557
 IC50 5.65 5.65 2230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.58 5.0171 2600.0 7
A549
CHEMBL392
 IC50 5.51 5.51 3070.0 1
NCI-H1792
CHEMBL1075525
 IC50 5.47 5.47 3360.0 1
NCI-H157
CHEMBL614783
 IC50 5.46 5.46 3450.0 1
M14
CHEMBL614317
 IC50 5.37 5.37 4290.0 1
Xanthine dehydrogenase/oxidase
CHEMBL1929
 IC50 5.11 5.11 7700.0 1
HOP-62
CHEMBL614643
 IC50 4.92 4.92 12110.0 1
NCI-H522
CHEMBL614387
 IC50 4.76 4.76 17370.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 4.38 4.38 41690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1490.0 nM 5.83 Anticancer activity against human HeLa cells by HTS assay 25139569
RAW264.7 IC50 = 2230.0 nM 5.65 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18348534
NON-PROTEIN TARGET IC50 = 2600.0 nM 5.58 Antioxidant activity assessed as superoxide-scavenging activity by nitrite metho... 9461655
NON-PROTEIN TARGET IC50 = 2750.0 nM 5.56 Anticancer activity against human H460 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 2860.0 nM 5.54 Anticancer activity against human NCI-H1944 cells by HTS assay 25139569
A549 IC50 = 3070.0 nM 5.51 Anticancer activity against human A549 cells by HTS assay 25139569
NCI-H1792 IC50 = 3360.0 nM 5.47 Anticancer activity against human NCI-H1792 cells by HTS assay 25139569
NCI-H157 IC50 = 3450.0 nM 5.46 Anticancer activity against human NCI-H157 cells by HTS assay 25139569
M14 IC50 = 4290.0 nM 5.37 Anticancer activity against human M14 cells by HTS assay 25139569
Xanthine dehydrogenase/oxidase IC50 = 7700.0 nM 5.11 Inhibition of xanthine oxidase assessed as decrease in uric acid production by s... 9461655
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Anticancer activity against human SKBR cells by HTS assay 25139569
HOP-62 IC50 = 12110.0 nM 4.92 Anticancer activity against human HOP62 cells by HTS assay 25139569
NCI-H522 IC50 = 17370.0 nM 4.76 Anticancer activity against human NCI-H522 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 30690.0 nM 4.51 Anticancer activity against human M4E cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 34820.0 nM 4.46 Anticancer activity against human H1299 cells by HTS assay 25139569
NON-PROTEIN TARGET IC50 = 40720.0 nM 4.39 Anticancer activity against human 292G cells by HTS assay 25139569
Dipeptidyl peptidase 4 IC50 = 41690.0 nM 4.38 Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as incre... -

Literature References

PubMed DOI Target Context # Activities
25139569 10.1016/j.bmcl.2014.08.006 NON-PROTEIN TARGET 9
24853321 10.1016/j.bmc.2014.04.053 B16-F0 6
21493073 10.1016/j.bmc.2011.03.040 3T3-L1 4
22647223 10.1016/j.ejmech.2012.04.044 Thrombin 4
24853321 10.1016/j.bmc.2014.04.053 ADMET 3
7775983 10.1021/np50117a005 Unchecked 2
- 10.1039/C0MD00245C Dipeptidyl peptidase 4 1
22961680 10.1124/dmd.112.047142 ADMET 1
25139569 10.1016/j.bmcl.2014.08.006 M14 1
25139569 10.1016/j.bmcl.2014.08.006 HOP-62 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H522 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H1792 1
25139569 10.1016/j.bmcl.2014.08.006 NCI-H157 1
25139569 10.1016/j.bmcl.2014.08.006 A549 1
9632366 10.1021/jm970842h Panel NCI-60 (60 carcinoma cell lines) 1
24476568 10.1021/np400778m Nuclear factor erythroid 2-related factor 2 1
- 10.1007/s00044-011-9767-1 Entamoeba histolytica 1
- 10.1007/s00044-011-9570-z Avian myoblastosis virus polyprotein II 1
9461655 10.1021/np970237h NON-PROTEIN TARGET 1
9461655 10.1021/np970237h Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine