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Compound Detail

CHEMBL479291

UNGEREMINE
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[O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479291
Name UNGEREMINE
Phase Preclinical
Structure Type MOL
InChI Key DFQOXFIPAAMFAU-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
1.64
ALogP
3
HBA
0
HBD
45.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO3
MW 265.27
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.25

Activity Summary

IC50 8 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.85 5.85 1400.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.42 5.42 3850.0 1
DNA topoisomerase 1
CHEMBL1781
 IC50 5.21 5.21 6100.0 1
Unchecked
CHEMBL612545
 IC50 5.14 4.98 7300.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 4.58 8300.0 2
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 4.59 4.59 25800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1400.0 nM 5.85 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 22014547
Acetylcholinesterase IC50 = 3850.0 nM 5.42 Inhibition of AChE by Ellman method 17822295
DNA topoisomerase 1 IC50 = 6100.0 nM 5.21 Inhibition of human topoisomerase 1-mediated relaxation of supercoiled pBR322 DN... 22014547
Unchecked IC50 = 7300.0 nM 5.14 Inhibition of Escherichia coli DNA topoisomerase 4-mediated relaxation of superc... 22014547
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Growth inhibition of proapoptotic stimuli-resistant human U373 cells after 72 hr... 19788245
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of Escherichia coli DNA topoisomerase 1-mediated relaxation of superc... 22014547
DNA topoisomerase 2-alpha IC50 = 25800.0 nM 4.59 Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR3... 22014547
NON-PROTEIN TARGET IC50 = 83000.0 nM 4.08 Cytotoxicity against human U373 cells after 72 hrs by MTT colorimetric assay 20550100

Literature References

PubMed DOI Target Context # Activities
621715 10.1021/jm00200a011 P388 10
621715 10.1021/jm00200a011 Mus musculus 5
29033234 10.1016/j.bmcl.2017.09.052 Flavobacterium columnare 4
22014547 10.1016/j.bmcl.2011.09.097 Unchecked 4
- 10.1021/np50040a008 Rhodococcus fascians 4
- 10.1021/np50040a008 Pseudomonas syringae 4
20550100 10.1021/np9008255 NON-PROTEIN TARGET 3
19788245 10.1021/jm901031h NON-PROTEIN TARGET 3
22014547 10.1016/j.bmcl.2011.09.097 DNA topoisomerase 2-alpha 2
- 10.1021/np50040a008 Curtobacterium flaccumfaciens 1
- 10.1021/np50040a008 Priestia megaterium 1
31515186 10.1016/j.bmcl.2019.126642 Trypanosoma cruzi 1
- 10.1021/np50040a008 Pectobacterium carotovorum 1
- 10.1021/np50040a008 Pseudomonas coronafaciens 1
- 10.1021/np50040a008 Pseudomonas savastanoi 1
16124772 10.1021/np0402367 DU-145 1
16124772 10.1021/np0402367 KM-20L2 1
16124772 10.1021/np0402367 NCI-H460 1
16124772 10.1021/np0402367 SF-268 1
16124772 10.1021/np0402367 BXPC-3 1

Data from ChEMBL 36 via Core Engine