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

CHEMBL53004

TYLOPHORIDICINE E
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
COc1cc2c3c(c4ccc(O)cc4c2cc1OC)[C@H](O)[C@@H]1CCCN1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53004
Name TYLOPHORIDICINE E
Phase Preclinical
Structure Type MOL
InChI Key SBVBOLGVLBCFIL-PGRDOPGGSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.73
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO4
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 1.21

Activity Summary

IC50 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 9.3 8.935 0.5 2
HCT-116
CHEMBL394
 IC50 8.89 8.89 1.3 1
HT-29
CHEMBL384
 IC50 8.8 8.67 1.6 2
KB
CHEMBL398
 IC50 8.28 8.28 5.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 0.5 nM 9.3 Cytotoxicity against human A549 cells after 96 hrs by WST-8 assay 21126872
HCT-116 IC50 = 1.3 nM 8.89 Cytotoxicity against human HCT116 cells after 96 hrs by WST-9 assay 21865039
HT-29 IC50 = 1.6 nM 8.8 Cytotoxicity against human HT-29 cells after 96 hrs by WST-8 assay 21126872
A549 IC50 = 2.7 nM 8.57 Cytotoxicity against human A549 cells after 96 hrs by WST-9 assay 21865039
HT-29 IC50 = 2.9 nM 8.54 Cytotoxicity against human HT-29 cells after 96 hrs by WST-9 assay 21865039
KB IC50 = 5.2 nM 8.28 Cytotoxicity against human KB cells after 96 hrs by WST-8 assay 21126872

Literature References

PubMed DOI Target Context # Activities
21865039 10.1016/j.bmcl.2011.07.120 Mus musculus 2
17531481 10.1016/j.bmcl.2007.05.021 HepG2 2
17531481 10.1016/j.bmcl.2007.05.021 Unchecked 2
21126872 10.1016/j.bmcl.2010.11.008 Mus musculus 2
21126872 10.1016/j.bmcl.2010.11.008 A549 1
21865039 10.1016/j.bmcl.2011.07.120 NON-PROTEIN TARGET 1
21865039 10.1016/j.bmcl.2011.07.120 HCT-116 1
21865039 10.1016/j.bmcl.2011.07.120 HT-29 1
21865039 10.1016/j.bmcl.2011.07.120 A549 1
21126872 10.1016/j.bmcl.2010.11.008 NON-PROTEIN TARGET 1
21126872 10.1016/j.bmcl.2010.11.008 HT-29 1
11356117 10.1021/jm0004042 A549 1
21126872 10.1016/j.bmcl.2010.11.008 KB 1
17531481 10.1016/j.bmcl.2007.05.021 Transcription factor Jun 1
17531481 10.1016/j.bmcl.2007.05.021 PANC-1 1
11356117 10.1021/jm0004042 K562 1
11356117 10.1021/jm0004042 HeLa 1
11356117 10.1021/jm0004042 DLD-1 1

Data from ChEMBL 36 via Core Engine