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Compound Detail

CHEMBL401149

PARTHENIN
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C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401149
Name PARTHENIN
Phase Preclinical
Structure Type MOL
InChI Key LLQCRTZROWMVOL-JISBIHODSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
1.39
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.53
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 C15H18O4
MW 262.30
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.81

Activity Summary

IC50 13 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.77 4.77 17000.0 1
DU-145
CHEMBL613508
 IC50 4.51 4.51 31100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.45 4.45 35300.0 1
A549
CHEMBL392
 IC50 4.42 4.42 37600.0 1
SW-620
CHEMBL612262
 IC50 4.41 4.41 38700.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 40200.0 1
PC-3
CHEMBL390
 IC50 4.39 4.38 40300.0 2
THP-1
CHEMBL614245
 IC50 4.33 4.33 46200.0 1
HeLa
CHEMBL399
 IC50 4.22 4.22 60000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 17000.0 nM 4.77 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 19501509
DU-145 IC50 = 31100.0 nM 4.51 Cytotoxicity against human DU145 cells assessed as cell growth after 48 hrs by s... 21620534
NON-PROTEIN TARGET IC50 = 35300.0 nM 4.45 Cytotoxicity against human HCT15 cells after 48 hrs by sulforhodamine B assay 24910974
A549 IC50 = 37600.0 nM 4.42 Cytotoxicity against human A549 cells after 48 hrs by sulforhodamine B assay 24910974
SW-620 IC50 = 38700.0 nM 4.41 Cytotoxicity against human SW620 cells assessed as cell growth after 48 hrs by s... 21620534
MCF7 IC50 = 40200.0 nM 4.4 Cytotoxicity against human MCF7 cells after 48 hrs by sulforhodamine B assay 24910974
PC-3 IC50 = 40300.0 nM 4.39 Cytotoxicity against human PC3 cells assessed as cell growth after 48 hrs by sul... 21620534
PC-3 IC50 = 43100.0 nM 4.37 Cytotoxicity against human PC3 cells after 48 hrs by sulforhodamine B assay 24910974
THP-1 IC50 = 46200.0 nM 4.33 Cytotoxicity against human THP1 cells after 48 hrs by sulforhodamine B assay 24910974
HeLa IC50 = 60000.0 nM 4.22 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 19501509
HeLa IC50 = 60000.0 nM 4.22 Cytotoxicity against human HeLa cells after 48 hrs by sulforhodamine B assay 24910974

Literature References

PubMed DOI Target Context # Activities
21620534 10.1016/j.ejmech.2011.04.030 Mus musculus 7
21620534 10.1016/j.ejmech.2011.04.030 NON-PROTEIN TARGET 6
- 10.1021/np50040a010 Aedes atropalpus 4
19501509 10.1016/j.bmcl.2009.05.089 HL-60 2
17336532 10.1016/j.bmc.2007.02.005 KB 2
21620534 10.1016/j.ejmech.2011.04.030 PC-3 1
24910974 10.1016/j.ejmech.2014.05.053 MCF7 1
24910974 10.1016/j.ejmech.2014.05.053 A549 1
24910974 10.1016/j.ejmech.2014.05.053 HeLa 1
24910974 10.1016/j.ejmech.2014.05.053 NON-PROTEIN TARGET 1
24910974 10.1016/j.ejmech.2014.05.053 PC-3 1
24910974 10.1016/j.ejmech.2014.05.053 THP-1 1
18020407 10.1021/jf071636d Helicoverpa zea 1
21752638 10.1016/j.bmcl.2011.06.037 NON-PROTEIN TARGET 1
21620534 10.1016/j.ejmech.2011.04.030 DU-145 1
21620534 10.1016/j.ejmech.2011.04.030 SW-620 1
19501509 10.1016/j.bmcl.2009.05.089 HeLa 1
18329753 10.1016/j.ejmech.2008.01.003 KB 1
- 10.1021/np50040a010 No relevant target 1
1431933 10.1021/np50086a003 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine