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Compound Detail

CHEMBL487214

DEHYDROPODOPHYLLOTOXIN
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COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487214
Name DEHYDROPODOPHYLLOTOXIN
Phase Preclinical
Structure Type MOL
InChI Key HSSDVCMYTACNSM-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.64
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.65
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 C22H18O8
MW 410.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.01

Activity Summary

IC50 5 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.08 5.08 8280.0 1
KB
CHEMBL398
 IC50 5.01 4.775 9790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8280.0 nM 5.08 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21570846
KB IC50 = 9790.0 nM 5.01 Cytotoxicity against human KB cells after 72 hrs by MTT assay 21570846
KB IC50 = 29100.0 nM 4.54 Cytotoxicity against Homo sapiens (human) KB cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
8277312 10.1021/np50100a011 NON-PROTEIN TARGET 11
8277312 10.1021/np50100a011 Lu1 1
- 10.1007/s00044-011-9937-1 A549 1
- 10.1007/s00044-011-9937-1 SW480 1
- 10.1007/s00044-011-9937-1 KB 1
- 10.1007/s00044-011-9937-1 HEK293 1
21570846 10.1016/j.bmcl.2011.04.036 KB 1
21570846 10.1016/j.bmcl.2011.04.036 HeLa 1
8277312 10.1021/np50100a011 KB 1
8277312 10.1021/np50100a011 ZR-75-1 1
2849640 10.1021/np50059a014 KB 1
8277312 10.1021/np50100a011 LNCaP 1
8277312 10.1021/np50100a011 HT 1
8277312 10.1021/np50100a011 Col2 1
8277312 10.1021/np50100a011 A-431 1
8277312 10.1021/np50100a011 P388 1
8277312 10.1021/np50100a011 Artemia 1
2849640 10.1021/np50059a014 Unchecked 1

Data from ChEMBL 36 via Core Engine