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Compound Detail

CHEMBL220472

SCHWEINFURTHIN E
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COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(O)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220472
Name SCHWEINFURTHIN E
Phase Preclinical
Structure Type MOL
InChI Key IYHZCJNEODJYKB-DMCZWXATSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
5.25
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.33
QED
1
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 C30H38O6
MW 494.63
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 2.15

Activity Summary

IC50 3 meas. best 7.66
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 7.66 7.66 22.0 1
U-87 MG
CHEMBL614247
 EC50 6.7 6.7 200.0 1
A549
CHEMBL392
 EC50 6.58 6.58 260.0 1
A2780cisR
CHEMBL614023
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.4 6.4 397.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 22.0 nM 7.66 Antiproliferative activity against human U-87 MG cells assessed as inhibition of... 37795600
U-87 MG EC50 = 200.0 nM 6.7 Antiproliferative activity against human U87 cells after 72 hrs by MTS assay 28972755
A549 EC50 = 260.0 nM 6.58 Antiproliferative activity against human A549 cells after 72 hrs by MTS assay 28972755
A2780cisR IC50 = 260.0 nM 6.58 Antiproliferative activity against drug-sensitive human A2780 cells 17326683
A549 IC50 = 397.0 nM 6.4 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 37795600

Literature References

PubMed DOI Target Context # Activities
17326683 10.1021/np060484y MOLT-4 5
17326683 10.1021/np060484y SF-295 5
17326683 10.1021/np060484y A498 5
17326683 10.1021/np060484y CAKI-1 5
17326683 10.1021/np060484y OVCAR-3 4
17326683 10.1021/np060484y OVCAR-4 4
17326683 10.1021/np060484y OVCAR-8 4
17326683 10.1021/np060484y SK-OV-3 4
17326683 10.1021/np060484y EKVX 3
17326683 10.1021/np060484y NCI-H460 3
17326683 10.1021/np060484y NCI-H322M 3
17326683 10.1021/np060484y NCI-H23 3
17326683 10.1021/np060484y HOP-92 3
17326683 10.1021/np060484y HCC 2998 3
17326683 10.1021/np060484y HOP-62 3
17326683 10.1021/np060484y RPMI-8226 3
17326683 10.1021/np060484y CCRF-CEM 3
17326683 10.1021/np060484y A549 3
17326683 10.1021/np060484y SK-MEL-2 3
17326683 10.1021/np060484y NCI-H522 3

Data from ChEMBL 36 via Core Engine